Molecule SMILES: CC1C2C(=O)CC12O
Rotational constants A, B, C (GHz): 2.83397, 1.99288, 1.47175
Dipole moment mu (Debye): 4.1135
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 888.3792
Zero-point vibrational energy (Hartree): 0.128667
Internal energy at 0 K (Hartree): -383.727546
Internal energy at 298.15 K (Hartree): -383.71968
Enthalpy at 298.15 K (Hartree): -383.718735
Free energy at 298.15 K (Hartree): -383.75948
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1578.5440701481
Atomization energy at 298.15 K (kcal/mol): -1587.828693312
Atomization enthalpy at 298.15 K (kcal/mol): -1596.718613315
Atomization free energy at 298.15 K (kcal/mol): -1471.570100882