Molecule SMILES: CC12CC(=O)C3CC1C23
Rotational constants A, B, C (GHz): 2.87252, 1.66355, 1.26127
Dipole moment mu (Debye): 3.1004
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1034.4627
Zero-point vibrational energy (Hartree): 0.16034
Internal energy at 0 K (Hartree): -385.89681
Internal energy at 298.15 K (Hartree): -385.889328
Enthalpy at 298.15 K (Hartree): -385.888383
Free energy at 298.15 K (Hartree): -385.92842
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1917.2439354251
Atomization energy at 298.15 K (kcal/mol): -1929.436435295
Atomization enthalpy at 298.15 K (kcal/mol): -1940.104715804
Atomization free energy at 298.15 K (kcal/mol): -1787.8245967381