Molecule SMILES: COC1(CC(O)C1)C=O
Rotational constants A, B, C (GHz): 2.32853, 1.27424, 0.99969
Dipole moment mu (Debye): 2.9138
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1244.5665
Zero-point vibrational energy (Hartree): 0.156073
Internal energy at 0 K (Hartree): -460.14412
Internal energy at 298.15 K (Hartree): -460.134483
Enthalpy at 298.15 K (Hartree): -460.133539
Free energy at 298.15 K (Hartree): -460.178725
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1799.0814806891
Atomization energy at 298.15 K (kcal/mol): -1809.920443646
Atomization enthalpy at 298.15 K (kcal/mol): -1820.589351664
Atomization free energy at 298.15 K (kcal/mol): -1671.0294841131