Molecule SMILES: COC(C)CC1CC1O
Rotational constants A, B, C (GHz): 3.12479, 0.8113, 0.70699
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1682.4822
Zero-point vibrational energy (Hartree): 0.203107
Internal energy at 0 K (Hartree): -425.400223
Internal energy at 298.15 K (Hartree): -425.389402
Enthalpy at 298.15 K (Hartree): -425.388458
Free energy at 298.15 K (Hartree): -425.436887
Heat capacity at 298.15 K (cal/mol K): 39.188
Atomization energy at 0 K (kcal/mol): -2095.7790310511
Atomization energy at 298.15 K (kcal/mol): -2109.4298618371
Atomization enthalpy at 298.15 K (kcal/mol): -2122.470753875
Atomization free energy at 298.15 K (kcal/mol): -1942.533175634