Molecule SMILES: CC12CC(C1)C(O)C2=O
Rotational constants A, B, C (GHz): 2.50053, 1.74299, 1.28562
Dipole moment mu (Debye): 2.2265
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1034.9653
Zero-point vibrational energy (Hartree): 0.159507
Internal energy at 0 K (Hartree): -423.037858
Internal energy at 298.15 K (Hartree): -423.029585
Enthalpy at 298.15 K (Hartree): -423.028641
Free energy at 298.15 K (Hartree): -423.070354
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1869.0769720941
Atomization energy at 298.15 K (kcal/mol): -1880.7724848361
Atomization enthalpy at 298.15 K (kcal/mol): -1891.441392854
Atomization free energy at 298.15 K (kcal/mol): -1739.9575827091