Molecule SMILES: COC(=O)C1CC1CO
Rotational constants A, B, C (GHz): 3.65975, 0.85166, 0.77858
Dipole moment mu (Debye): 1.5129
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1511.0998
Zero-point vibrational energy (Hartree): 0.157651
Internal energy at 0 K (Hartree): -460.176918
Internal energy at 298.15 K (Hartree): -460.166885
Enthalpy at 298.15 K (Hartree): -460.165941
Free energy at 298.15 K (Hartree): -460.212864
Heat capacity at 298.15 K (cal/mol K): 34.888
Atomization energy at 0 K (kcal/mol): -1819.6625208711
Atomization energy at 298.15 K (kcal/mol): -1830.252990264
Atomization enthalpy at 298.15 K (kcal/mol): -1840.921898282
Atomization free energy at 298.15 K (kcal/mol): -1692.452013864