Molecule SMILES: CC(C)C(O)C1CC1O
Rotational constants A, B, C (GHz): 2.69147, 1.0803, 0.84858
Dipole moment mu (Debye): 2.7254
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1437.9981
Zero-point vibrational energy (Hartree): 0.2038
Internal energy at 0 K (Hartree): -425.41315
Internal energy at 298.15 K (Hartree): -425.402728
Enthalpy at 298.15 K (Hartree): -425.401784
Free energy at 298.15 K (Hartree): -425.44833
Heat capacity at 298.15 K (cal/mol K): 39.555
Atomization energy at 0 K (kcal/mol): -2103.890839894
Atomization energy at 298.15 K (kcal/mol): -2117.7920467711
Atomization enthalpy at 298.15 K (kcal/mol): -2130.8329388091
Atomization free energy at 298.15 K (kcal/mol): -1949.713761121