Molecule SMILES: CC1CC1(C)COC=O
Rotational constants A, B, C (GHz): 4.4785, 0.74272, 0.71209
Dipole moment mu (Debye): 4.2338
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1644.7352
Zero-point vibrational energy (Hartree): 0.179911
Internal energy at 0 K (Hartree): -424.243237
Internal energy at 298.15 K (Hartree): -424.232909
Enthalpy at 298.15 K (Hartree): -424.231965
Free energy at 298.15 K (Hartree): -424.279489
Heat capacity at 298.15 K (cal/mol K): 36.722
Atomization energy at 0 K (kcal/mol): -1997.6115230911
Atomization energy at 298.15 K (kcal/mol): -2009.7946103261
Atomization enthalpy at 298.15 K (kcal/mol): -2021.649510354
Atomization free energy at 298.15 K (kcal/mol): -1857.4780957381