Molecule SMILES: CC12CC1C(=O)CC2O
Rotational constants A, B, C (GHz): 2.48119, 1.51053, 1.14097
Dipole moment mu (Debye): 2.6515
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1117.2123
Zero-point vibrational energy (Hartree): 0.158802
Internal energy at 0 K (Hartree): -423.051032
Internal energy at 298.15 K (Hartree): -423.042414
Enthalpy at 298.15 K (Hartree): -423.04147
Free energy at 298.15 K (Hartree): -423.083975
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1877.3437756601
Atomization energy at 298.15 K (kcal/mol): -1888.8227977971
Atomization enthalpy at 298.15 K (kcal/mol): -1899.491705815
Atomization free energy at 298.15 K (kcal/mol): -1748.5048827981