Molecule SMILES: CC1CC(CO)OC1=O
Rotational constants A, B, C (GHz): 3.18662, 1.07611, 0.85777
Dipole moment mu (Debye): 3.5601
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1351.1564
Zero-point vibrational energy (Hartree): 0.159354
Internal energy at 0 K (Hartree): -460.216239
Internal energy at 298.15 K (Hartree): -460.207263
Enthalpy at 298.15 K (Hartree): -460.206319
Free energy at 298.15 K (Hartree): -460.250309
Heat capacity at 298.15 K (cal/mol K): 33.091
Atomization energy at 0 K (kcal/mol): -1844.3368022601
Atomization energy at 298.15 K (kcal/mol): -1855.5905486661
Atomization enthalpy at 298.15 K (kcal/mol): -1866.2594566841
Atomization free energy at 298.15 K (kcal/mol): -1715.9490883691