Molecule SMILES: COC1(C)CC(=O)CO1
Rotational constants A, B, C (GHz): 2.86312, 1.23602, 1.16358
Dipole moment mu (Debye): 2.6679
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1162.8108
Zero-point vibrational energy (Hartree): 0.156907
Internal energy at 0 K (Hartree): -460.189046
Internal energy at 298.15 K (Hartree): -460.179871
Enthalpy at 298.15 K (Hartree): -460.178927
Free energy at 298.15 K (Hartree): -460.222999
Heat capacity at 298.15 K (cal/mol K): 34.084
Atomization energy at 0 K (kcal/mol): -1827.2729500231
Atomization energy at 298.15 K (kcal/mol): -1838.401822138
Atomization enthalpy at 298.15 K (kcal/mol): -1849.070730156
Atomization free energy at 298.15 K (kcal/mol): -1698.811817579