Molecule SMILES: CC12CC3(C=O)C1CC23
Rotational constants A, B, C (GHz): 3.52573, 1.31498, 1.09407
Dipole moment mu (Debye): 3.1876
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1139.4644
Zero-point vibrational energy (Hartree): 0.158305
Internal energy at 0 K (Hartree): -385.832439
Internal energy at 298.15 K (Hartree): -385.824315
Enthalpy at 298.15 K (Hartree): -385.823371
Free energy at 298.15 K (Hartree): -385.865002
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1876.8505535861
Atomization energy at 298.15 K (kcal/mol): -1888.6401926781
Atomization enthalpy at 298.15 K (kcal/mol): -1899.309100696
Atomization free energy at 298.15 K (kcal/mol): -1748.0292309761