Molecule SMILES: COC1C(C)C(=O)C1O
Rotational constants A, B, C (GHz): 2.06845, 1.5797, 1.05581
Dipole moment mu (Debye): 3.1034
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1188.142
Zero-point vibrational energy (Hartree): 0.156309
Internal energy at 0 K (Hartree): -460.15391
Internal energy at 298.15 K (Hartree): -460.143859
Enthalpy at 298.15 K (Hartree): -460.142915
Free energy at 298.15 K (Hartree): -460.189179
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -1805.2247937991
Atomization energy at 298.15 K (kcal/mol): -1815.8039680301
Atomization enthalpy at 298.15 K (kcal/mol): -1826.4728760481
Atomization free energy at 298.15 K (kcal/mol): -1677.5894631991