Molecule SMILES: COC1C(C)C(O)C1=O
Rotational constants A, B, C (GHz): 2.65892, 1.29864, 1.02484
Dipole moment mu (Debye): 2.0206
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1214.7483
Zero-point vibrational energy (Hartree): 0.156296
Internal energy at 0 K (Hartree): -460.1505
Internal energy at 298.15 K (Hartree): -460.140486
Enthalpy at 298.15 K (Hartree): -460.139542
Free energy at 298.15 K (Hartree): -460.185498
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -1803.0849881091
Atomization energy at 298.15 K (kcal/mol): -1813.6873801731
Atomization enthalpy at 298.15 K (kcal/mol): -1824.3562881911
Atomization free energy at 298.15 K (kcal/mol): -1675.27960257