Molecule SMILES: OC1C2CC1C2C=O
Rotational constants A, B, C (GHz): 3.73499, 1.734, 1.40572
Dipole moment mu (Debye): 3.5883
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 891.6109
Zero-point vibrational energy (Hartree): 0.130148
Internal energy at 0 K (Hartree): -383.685564
Internal energy at 298.15 K (Hartree): -383.678381
Enthalpy at 298.15 K (Hartree): -383.677437
Free energy at 298.15 K (Hartree): -383.717098
Heat capacity at 298.15 K (cal/mol K): 27.177
Atomization energy at 0 K (kcal/mol): -1552.1999873101
Atomization energy at 298.15 K (kcal/mol): -1561.9131991211
Atomization enthalpy at 298.15 K (kcal/mol): -1570.803746633
Atomization free energy at 298.15 K (kcal/mol): -1444.975014444