Molecule SMILES: CC12CC(CC1=O)C2O
Rotational constants A, B, C (GHz): 2.02244, 1.80304, 1.62339
Dipole moment mu (Debye): 4.1484
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 990.9545
Zero-point vibrational energy (Hartree): 0.159174
Internal energy at 0 K (Hartree): -423.042539
Internal energy at 298.15 K (Hartree): -423.034188
Enthalpy at 298.15 K (Hartree): -423.033244
Free energy at 298.15 K (Hartree): -423.075005
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1872.014341723
Atomization energy at 298.15 K (kcal/mol): -1883.660908763
Atomization enthalpy at 298.15 K (kcal/mol): -1894.3298167811
Atomization free energy at 298.15 K (kcal/mol): -1742.876127068