Molecule SMILES: c1c(c(no1)O)NC=O
Rotational constants A, B, C (GHz): 3.24403, 1.28731, 0.9216
Dipole moment mu (Debye): 3.8321
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1146.0505
Zero-point vibrational energy (Hartree): 0.089883
Internal energy at 0 K (Hartree): -489.896844
Internal energy at 298.15 K (Hartree): -489.88925
Enthalpy at 298.15 K (Hartree): -489.888306
Free energy at 298.15 K (Hartree): -489.929423
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1347.390462345
Atomization energy at 298.15 K (kcal/mol): -1354.178854707
Atomization enthalpy at 298.15 K (kcal/mol): -1361.289786695
Atomization free energy at 298.15 K (kcal/mol): -1257.563804013