Molecule SMILES: c1c(c(c([nH]1)N)C=O)N
Rotational constants A, B, C (GHz): 2.36567, 1.65768, 0.97744
Dipole moment mu (Debye): 5.0409
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.1735
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1138.807
Zero-point vibrational energy (Hartree): 0.125662
Internal energy at 0 K (Hartree): -434.114688
Internal energy at 298.15 K (Hartree): -434.105974
Enthalpy at 298.15 K (Hartree): -434.10503
Free energy at 298.15 K (Hartree): -434.1475
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1608.151827295
Atomization energy at 298.15 K (kcal/mol): -1616.903695318
Atomization enthalpy at 298.15 K (kcal/mol): -1625.793615321
Atomization free energy at 298.15 K (kcal/mol): -1498.618876327