Molecule SMILES: CC12CC(=O)CC1(C)O2
Rotational constants A, B, C (GHz): 2.70056, 1.47145, 1.10347
Dipole moment mu (Debye): 3.4022
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1139.826
Zero-point vibrational energy (Hartree): 0.156895
Internal energy at 0 K (Hartree): -423.060749
Internal energy at 298.15 K (Hartree): -423.051841
Enthalpy at 298.15 K (Hartree): -423.050897
Free energy at 298.15 K (Hartree): -423.094101
Heat capacity at 298.15 K (cal/mol K): 33.891
Atomization energy at 0 K (kcal/mol): -1883.4412806131
Atomization energy at 298.15 K (kcal/mol): -1894.7383251401
Atomization enthalpy at 298.15 K (kcal/mol): -1905.4072331581
Atomization free energy at 298.15 K (kcal/mol): -1754.8590389321