Molecule SMILES: CC12CC(C)(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.58816, 1.61836, 1.36251
Dipole moment mu (Debye): 2.3182
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1049.8569
Zero-point vibrational energy (Hartree): 0.157665
Internal energy at 0 K (Hartree): -385.89352
Internal energy at 298.15 K (Hartree): -385.884786
Enthalpy at 298.15 K (Hartree): -385.883842
Free energy at 298.15 K (Hartree): -385.926397
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1915.1794308151
Atomization energy at 298.15 K (kcal/mol): -1926.5862894171
Atomization enthalpy at 298.15 K (kcal/mol): -1937.255197435
Atomization free energy at 298.15 K (kcal/mol): -1786.5551460311