Molecule SMILES: CC(C)C1CC(=O)C1C
Rotational constants A, B, C (GHz): 2.37927, 1.18365, 1.06688
Dipole moment mu (Debye): 2.8312
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1307.6289
Zero-point vibrational energy (Hartree): 0.203521
Internal energy at 0 K (Hartree): -388.309691
Internal energy at 298.15 K (Hartree): -388.299403
Enthalpy at 298.15 K (Hartree): -388.298459
Free energy at 298.15 K (Hartree): -388.344753
Heat capacity at 298.15 K (cal/mol K): 38.376
Atomization energy at 0 K (kcal/mol): -2175.6452390261
Atomization energy at 298.15 K (kcal/mol): -2189.6311596181
Atomization enthalpy at 298.15 K (kcal/mol): -2202.672051656
Atomization free energy at 298.15 K (kcal/mol): -2021.6501378631