Molecule SMILES: CC1CC(C)(O1)C(C)=O
Rotational constants A, B, C (GHz): 2.8193, 1.13689, 1.07612
Dipole moment mu (Debye): 1.8471
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1275.6043
Zero-point vibrational energy (Hartree): 0.178726
Internal energy at 0 K (Hartree): -424.24562
Internal energy at 298.15 K (Hartree): -424.23527
Enthalpy at 298.15 K (Hartree): -424.234326
Free energy at 298.15 K (Hartree): -424.281829
Heat capacity at 298.15 K (cal/mol K): 37.303
Atomization energy at 0 K (kcal/mol): -1999.106877038
Atomization energy at 298.15 K (kcal/mol): -2011.2761590751
Atomization enthalpy at 298.15 K (kcal/mol): -2023.1310591031
Atomization free energy at 298.15 K (kcal/mol): -1858.9464667981