Molecule SMILES: CC(=NO)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.6308, 0.96209, 0.85413
Dipole moment mu (Debye): 3.9644
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1332.0543
Zero-point vibrational energy (Hartree): 0.122181
Internal energy at 0 K (Hartree): -475.010427
Internal energy at 298.15 K (Hartree): -475.001451
Enthalpy at 298.15 K (Hartree): -475.000506
Free energy at 298.15 K (Hartree): -475.045315
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1566.9263685221
Atomization energy at 298.15 K (kcal/mol): -1575.513829187
Atomization enthalpy at 298.15 K (kcal/mol): -1584.403121681
Atomization free energy at 298.15 K (kcal/mol): -1458.8002927321