Molecule SMILES: CC(C)C1CC(O)C1C
Rotational constants A, B, C (GHz): 2.8342, 1.02537, 0.85305
Dipole moment mu (Debye): 1.2438
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1480.3175
Zero-point vibrational energy (Hartree): 0.227155
Internal energy at 0 K (Hartree): -389.490191
Internal energy at 298.15 K (Hartree): -389.479381
Enthalpy at 298.15 K (Hartree): -389.478437
Free energy at 298.15 K (Hartree): -389.525561
Heat capacity at 298.15 K (cal/mol K): 40.761
Atomization energy at 0 K (kcal/mol): -2288.567993612
Atomization energy at 298.15 K (kcal/mol): -2304.0034599941
Atomization enthalpy at 298.15 K (kcal/mol): -2318.230344042
Atomization free energy at 298.15 K (kcal/mol): -2121.3952034491