Molecule SMILES: OC1CC2NC12C=O
Rotational constants A, B, C (GHz): 3.78485, 1.69659, 1.44332
Dipole moment mu (Debye): 2.1174
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 875.6714
Zero-point vibrational energy (Hartree): 0.118815
Internal energy at 0 K (Hartree): -399.762219
Internal energy at 298.15 K (Hartree): -399.755009
Enthalpy at 298.15 K (Hartree): -399.754065
Free energy at 298.15 K (Hartree): -399.793685
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1451.697518361
Atomization energy at 298.15 K (kcal/mol): -1460.504607176
Atomization enthalpy at 298.15 K (kcal/mol): -1468.802158683
Atomization free energy at 298.15 K (kcal/mol): -1350.80724885