Molecule SMILES: N=C1CC2(CC2O1)C=O
Rotational constants A, B, C (GHz): 3.20388, 1.31235, 1.05943
Dipole moment mu (Debye): 3.5965
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1112.5701
Zero-point vibrational energy (Hartree): 0.124332
Internal energy at 0 K (Hartree): -437.901552
Internal energy at 298.15 K (Hartree): -437.893913
Enthalpy at 298.15 K (Hartree): -437.892969
Free energy at 298.15 K (Hartree): -437.934035
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1635.28217891
Atomization energy at 298.15 K (kcal/mol): -1644.7092466171
Atomization enthalpy at 298.15 K (kcal/mol): -1653.59916662
Atomization free energy at 298.15 K (kcal/mol): -1525.902967647