Molecule SMILES: CC(C)C1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.28015, 0.96616, 0.78112
Dipole moment mu (Debye): 2.945
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1507.9435
Zero-point vibrational energy (Hartree): 0.205043
Internal energy at 0 K (Hartree): -388.339851
Internal energy at 298.15 K (Hartree): -388.330161
Enthalpy at 298.15 K (Hartree): -388.329217
Free energy at 298.15 K (Hartree): -388.374531
Heat capacity at 298.15 K (cal/mol K): 36.794
Atomization energy at 0 K (kcal/mol): -2194.5709104661
Atomization energy at 298.15 K (kcal/mol): -2208.9320814401
Atomization enthalpy at 298.15 K (kcal/mol): -2221.972973478
Atomization free energy at 298.15 K (kcal/mol): -2040.3361008651