Molecule SMILES: CC1(CC=O)C2CCC12
Rotational constants A, B, C (GHz): 4.02433, 0.92857, 0.90279
Dipole moment mu (Debye): 2.9478
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1375.3083
Zero-point vibrational energy (Hartree): 0.181213
Internal energy at 0 K (Hartree): -387.071869
Internal energy at 298.15 K (Hartree): -387.062728
Enthalpy at 298.15 K (Hartree): -387.061784
Free energy at 298.15 K (Hartree): -387.106141
Heat capacity at 298.15 K (cal/mol K): 34.37
Atomization energy at 0 K (kcal/mol): -2026.752413542
Atomization energy at 298.15 K (kcal/mol): -2039.680981469
Atomization enthalpy at 298.15 K (kcal/mol): -2051.535881497
Atomization free energy at 298.15 K (kcal/mol): -1885.632542041