Molecule SMILES: O=CC1=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.68682, 1.23717, 0.98189
Dipole moment mu (Debye): 1.3017
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.1442
Electronic spatial extent r2 (Bohr^2): 1123.1922
Zero-point vibrational energy (Hartree): 0.10126
Internal energy at 0 K (Hartree): -436.68826
Internal energy at 298.15 K (Hartree): -436.680937
Enthalpy at 298.15 K (Hartree): -436.679993
Free energy at 298.15 K (Hartree): -436.720443
Heat capacity at 298.15 K (cal/mol K): 27.076
Atomization energy at 0 K (kcal/mol): -1501.7821491961
Atomization energy at 298.15 K (kcal/mol): -1509.630404259
Atomization enthalpy at 298.15 K (kcal/mol): -1517.3343322521
Atomization free energy at 298.15 K (kcal/mol): -1405.585647005