Molecule SMILES: CC(O)CC1(C)CC1C
Rotational constants A, B, C (GHz): 2.41312, 0.97375, 0.9056
Dipole moment mu (Debye): 1.403
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1516.8639
Zero-point vibrational energy (Hartree): 0.226298
Internal energy at 0 K (Hartree): -389.488195
Internal energy at 298.15 K (Hartree): -389.477
Enthalpy at 298.15 K (Hartree): -389.476056
Free energy at 298.15 K (Hartree): -389.524737
Heat capacity at 298.15 K (cal/mol K): 41.865
Atomization energy at 0 K (kcal/mol): -2287.3154856481
Atomization energy at 298.15 K (kcal/mol): -2302.509361065
Atomization enthalpy at 298.15 K (kcal/mol): -2316.736245113
Atomization free energy at 298.15 K (kcal/mol): -2120.878136033