Molecule SMILES: CC1CC2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.53981, 1.51361, 1.29684
Dipole moment mu (Debye): 3.6216
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1070.207
Zero-point vibrational energy (Hartree): 0.159575
Internal energy at 0 K (Hartree): -423.029336
Internal energy at 298.15 K (Hartree): -423.021105
Enthalpy at 298.15 K (Hartree): -423.02016
Free energy at 298.15 K (Hartree): -423.061734
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1863.7293403961
Atomization energy at 298.15 K (kcal/mol): -1875.451208516
Atomization enthalpy at 298.15 K (kcal/mol): -1886.119489025
Atomization free energy at 298.15 K (kcal/mol): -1734.5484551291