Molecule SMILES: c1c(c(=O)onn1)N
Rotational constants A, B, C (GHz): 3.55966, 2.30445, 1.39886
Dipole moment mu (Debye): 5.9677
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 781.7687
Zero-point vibrational energy (Hartree): 0.071339
Internal energy at 0 K (Hartree): -430.708983
Internal energy at 298.15 K (Hartree): -430.702013
Enthalpy at 298.15 K (Hartree): -430.701068
Free energy at 298.15 K (Hartree): -430.740185
Heat capacity at 298.15 K (cal/mol K): 25.125
Atomization energy at 0 K (kcal/mol): -1121.425726463
Atomization energy at 298.15 K (kcal/mol): -1126.827951444
Atomization enthalpy at 298.15 K (kcal/mol): -1132.752891422
Atomization free energy at 298.15 K (kcal/mol): -1046.495504282