Molecule SMILES: CC(C)C(=O)C1(CC1)C
Rotational constants A, B, C (GHz): 2.63909, 1.15377, 1.00094
Dipole moment mu (Debye): 2.5366
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1348.7513
Zero-point vibrational energy (Hartree): 0.203576
Internal energy at 0 K (Hartree): -388.311841
Internal energy at 298.15 K (Hartree): -388.30138
Enthalpy at 298.15 K (Hartree): -388.300435
Free energy at 298.15 K (Hartree): -388.34737
Heat capacity at 298.15 K (cal/mol K): 39.044
Atomization energy at 0 K (kcal/mol): -2176.9943833761
Atomization energy at 298.15 K (kcal/mol): -2190.8717449111
Atomization enthalpy at 298.15 K (kcal/mol): -2203.91200944
Atomization free energy at 298.15 K (kcal/mol): -2023.2923289161