Molecule SMILES: OC1C2CCC2CC1=O
Rotational constants A, B, C (GHz): 2.49917, 1.66837, 1.26182
Dipole moment mu (Debye): 2.72
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1045.7218
Zero-point vibrational energy (Hartree): 0.160443
Internal energy at 0 K (Hartree): -423.046025
Internal energy at 298.15 K (Hartree): -423.038146
Enthalpy at 298.15 K (Hartree): -423.037202
Free energy at 298.15 K (Hartree): -423.078801
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1874.2018380971
Atomization energy at 298.15 K (kcal/mol): -1886.144589385
Atomization enthalpy at 298.15 K (kcal/mol): -1896.813497403
Atomization free energy at 298.15 K (kcal/mol): -1745.2581512321