Molecule SMILES: OC1CCC2C1CC2=O
Rotational constants A, B, C (GHz): 3.3175, 1.2993, 1.11749
Dipole moment mu (Debye): 1.4891
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1115.2471
Zero-point vibrational energy (Hartree): 0.159853
Internal energy at 0 K (Hartree): -423.047397
Internal energy at 298.15 K (Hartree): -423.03932
Enthalpy at 298.15 K (Hartree): -423.038376
Free energy at 298.15 K (Hartree): -423.080201
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1875.0627804451
Atomization energy at 298.15 K (kcal/mol): -1886.881284951
Atomization enthalpy at 298.15 K (kcal/mol): -1897.550192969
Atomization free energy at 298.15 K (kcal/mol): -1746.1366638321