Molecule SMILES: [O-]C1=C2C[NH2+]CC2=CO1
Rotational constants A, B, C (GHz): 3.19515, 1.52306, 1.06987
Dipole moment mu (Debye): 11.9635
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.1319
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.1267
Electronic spatial extent r2 (Bohr^2): 1068.049
Zero-point vibrational energy (Hartree): 0.126962
Internal energy at 0 K (Hartree): -437.853279
Internal energy at 298.15 K (Hartree): -437.846083
Enthalpy at 298.15 K (Hartree): -437.845138
Free energy at 298.15 K (Hartree): -437.884981
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1604.990436953
Atomization energy at 298.15 K (kcal/mol): -1614.6954911471
Atomization enthalpy at 298.15 K (kcal/mol): -1623.584783641
Atomization free energy at 298.15 K (kcal/mol): -1495.121141161