Molecule SMILES: COC1(C=O)C(C)C1O
Rotational constants A, B, C (GHz): 2.23473, 1.34918, 1.15597
Dipole moment mu (Debye): 1.6679
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1175.8439
Zero-point vibrational energy (Hartree): 0.155573
Internal energy at 0 K (Hartree): -460.140444
Internal energy at 298.15 K (Hartree): -460.13026
Enthalpy at 298.15 K (Hartree): -460.129316
Free energy at 298.15 K (Hartree): -460.175428
Heat capacity at 298.15 K (cal/mol K): 36.294
Atomization energy at 0 K (kcal/mol): -1796.7747576051
Atomization energy at 298.15 K (kcal/mol): -1807.2704731391
Atomization enthalpy at 298.15 K (kcal/mol): -1817.9393811571
Atomization free energy at 298.15 K (kcal/mol): -1668.9605869401