Molecule SMILES: O=COCC12CC1CC2
Rotational constants A, B, C (GHz): 4.35211, 0.84803, 0.81365
Dipole moment mu (Debye): 4.282
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1447.4462
Zero-point vibrational energy (Hartree): 0.158888
Internal energy at 0 K (Hartree): -423.018267
Internal energy at 298.15 K (Hartree): -423.009605
Enthalpy at 298.15 K (Hartree): -423.008661
Free energy at 298.15 K (Hartree): -423.052877
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1856.783443275
Atomization energy at 298.15 K (kcal/mol): -1868.2348550161
Atomization enthalpy at 298.15 K (kcal/mol): -1878.903763034
Atomization free energy at 298.15 K (kcal/mol): -1728.990607916