Molecule SMILES: Cc1c[nH]cc1NC=O
Rotational constants A, B, C (GHz): 2.94706, 1.28199, 0.89836
Dipole moment mu (Debye): 3.2021
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1247.1338
Zero-point vibrational energy (Hartree): 0.137137
Internal energy at 0 K (Hartree): -418.074999
Internal energy at 298.15 K (Hartree): -418.066329
Enthalpy at 298.15 K (Hartree): -418.065385
Free energy at 298.15 K (Hartree): -418.108603
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1731.850793938
Atomization energy at 298.15 K (kcal/mol): -1741.51945261
Atomization enthalpy at 298.15 K (kcal/mol): -1751.002368618
Atomization free energy at 298.15 K (kcal/mol): -1616.4374561311