Molecule SMILES: CC1CCC1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.31506, 1.27889, 1.1636
Dipole moment mu (Debye): 2.4998
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1254.1069
Zero-point vibrational energy (Hartree): 0.203389
Internal energy at 0 K (Hartree): -388.312771
Internal energy at 298.15 K (Hartree): -388.302389
Enthalpy at 298.15 K (Hartree): -388.301445
Free energy at 298.15 K (Hartree): -388.348158
Heat capacity at 298.15 K (cal/mol K): 38.606
Atomization energy at 0 K (kcal/mol): -2177.5779667461
Atomization energy at 298.15 K (kcal/mol): -2191.5049014921
Atomization enthalpy at 298.15 K (kcal/mol): -2204.54579353
Atomization free energy at 298.15 K (kcal/mol): -2023.7868060081