Molecule SMILES: CC(C)(CO)C1(CC1)O
Rotational constants A, B, C (GHz): 2.43189, 1.19161, 1.12893
Dipole moment mu (Debye): 2.0289
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1256.3816
Zero-point vibrational energy (Hartree): 0.203034
Internal energy at 0 K (Hartree): -425.40721
Internal energy at 298.15 K (Hartree): -425.396652
Enthalpy at 298.15 K (Hartree): -425.395708
Free energy at 298.15 K (Hartree): -425.441769
Heat capacity at 298.15 K (cal/mol K): 40.923
Atomization energy at 0 K (kcal/mol): -2100.1634364341
Atomization energy at 298.15 K (kcal/mol): -2113.9793020871
Atomization enthalpy at 298.15 K (kcal/mol): -2127.0201941251
Atomization free energy at 298.15 K (kcal/mol): -1945.5966745721