Molecule SMILES: CC(C)(CO)C1CC1O
Rotational constants A, B, C (GHz): 2.9022, 1.04023, 0.96317
Dipole moment mu (Debye): 2.2904
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1350.9517
Zero-point vibrational energy (Hartree): 0.203072
Internal energy at 0 K (Hartree): -425.401859
Internal energy at 298.15 K (Hartree): -425.391116
Enthalpy at 298.15 K (Hartree): -425.390172
Free energy at 298.15 K (Hartree): -425.436927
Heat capacity at 298.15 K (cal/mol K): 40.607
Atomization energy at 0 K (kcal/mol): -2096.8056357751
Atomization energy at 298.15 K (kcal/mol): -2110.505412263
Atomization enthalpy at 298.15 K (kcal/mol): -2123.5463043011
Atomization free energy at 298.15 K (kcal/mol): -1942.5582759941