Molecule SMILES: [O-]C(=O)C1=CCC(=[NH2+])N1
Rotational constants A, B, C (GHz): 3.89171, 1.11305, 0.87043
Dipole moment mu (Debye): 7.7947
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1244.7481
Zero-point vibrational energy (Hartree): 0.113456
Internal energy at 0 K (Hartree): -454.011769
Internal energy at 298.15 K (Hartree): -454.003732
Enthalpy at 298.15 K (Hartree): -454.002788
Free energy at 298.15 K (Hartree): -454.044455
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1555.8401670191
Atomization energy at 298.15 K (kcal/mol): -1564.1283058911
Atomization enthalpy at 298.15 K (kcal/mol): -1572.425229889
Atomization free energy at 298.15 K (kcal/mol): -1452.9657140501