Molecule SMILES: CC12CC(O1)C2CC=O
Rotational constants A, B, C (GHz): 3.48656, 0.97114, 0.87487
Dipole moment mu (Debye): 2.9241
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1362.2504
Zero-point vibrational energy (Hartree): 0.156791
Internal energy at 0 K (Hartree): -422.973733
Internal energy at 298.15 K (Hartree): -422.964884
Enthalpy at 298.15 K (Hartree): -422.96394
Free energy at 298.15 K (Hartree): -423.008022
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1828.8379574691
Atomization energy at 298.15 K (kcal/mol): -1840.172025027
Atomization enthalpy at 298.15 K (kcal/mol): -1850.840933045
Atomization free energy at 298.15 K (kcal/mol): -1700.843691721