Molecule SMILES: O=COC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.4625, 0.93831, 0.92848
Dipole moment mu (Debye): 4.059
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1319.7284
Zero-point vibrational energy (Hartree): 0.160818
Internal energy at 0 K (Hartree): -423.038193
Internal energy at 298.15 K (Hartree): -423.030373
Enthalpy at 298.15 K (Hartree): -423.029429
Free energy at 298.15 K (Hartree): -423.071884
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1869.287187609
Atomization energy at 298.15 K (kcal/mol): -1881.266961928
Atomization enthalpy at 298.15 K (kcal/mol): -1891.935869946
Atomization free energy at 298.15 K (kcal/mol): -1740.917671479