Molecule SMILES: CC(C)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.53371, 1.66801, 1.41607
Dipole moment mu (Debye): 1.3258
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1049.7653
Zero-point vibrational energy (Hartree): 0.198057
Internal energy at 0 K (Hartree): -350.197718
Internal energy at 298.15 K (Hartree): -350.187957
Enthalpy at 298.15 K (Hartree): -350.187013
Free energy at 298.15 K (Hartree): -350.23136
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -2009.2292247171
Atomization energy at 298.15 K (kcal/mol): -2022.6566622991
Atomization enthalpy at 298.15 K (kcal/mol): -2035.105185841
Atomization free energy at 298.15 K (kcal/mol): -1863.4701791791