Molecule SMILES: O=CCC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.57578, 0.94811, 0.91852
Dipole moment mu (Debye): 3.8879
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1310.8928
Zero-point vibrational energy (Hartree): 0.159795
Internal energy at 0 K (Hartree): -423.011774
Internal energy at 298.15 K (Hartree): -423.003889
Enthalpy at 298.15 K (Hartree): -423.002945
Free energy at 298.15 K (Hartree): -423.045197
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -1852.7090273381
Atomization energy at 298.15 K (kcal/mol): -1864.6480135721
Atomization enthalpy at 298.15 K (kcal/mol): -1875.31692159
Atomization free energy at 298.15 K (kcal/mol): -1724.171338796