Molecule SMILES: COC(C)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.35265, 1.01767, 0.9171
Dipole moment mu (Debye): 2.8119
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1366.649
Zero-point vibrational energy (Hartree): 0.180738
Internal energy at 0 K (Hartree): -424.139336
Internal energy at 298.15 K (Hartree): -424.13007
Enthalpy at 298.15 K (Hartree): -424.129125
Free energy at 298.15 K (Hartree): -424.174303
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1932.4127104821
Atomization energy at 298.15 K (kcal/mol): -1945.262212275
Atomization enthalpy at 298.15 K (kcal/mol): -1957.116484794
Atomization free energy at 298.15 K (kcal/mol): -1791.4729340641