Molecule SMILES: CC1C2CCC1C2O
Rotational constants A, B, C (GHz): 3.01426, 1.98242, 1.63087
Dipole moment mu (Debye): 1.5891
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 897.9359
Zero-point vibrational energy (Hartree): 0.178785
Internal energy at 0 K (Hartree): -348.992775
Internal energy at 298.15 K (Hartree): -348.98521
Enthalpy at 298.15 K (Hartree): -348.984266
Free energy at 298.15 K (Hartree): -349.024035
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1880.968267644
Atomization energy at 298.15 K (kcal/mol): -1893.9966095021
Atomization enthalpy at 298.15 K (kcal/mol): -1905.259141034
Atomization free energy at 298.15 K (kcal/mol): -1747.0854574401