Molecule SMILES: CC1=CCC2(CC2)OC1
Rotational constants A, B, C (GHz): 3.59324, 1.19377, 1.04384
Dipole moment mu (Debye): 1.1916
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1241.5023
Zero-point vibrational energy (Hartree): 0.182642
Internal energy at 0 K (Hartree): -387.091213
Internal energy at 298.15 K (Hartree): -387.082663
Enthalpy at 298.15 K (Hartree): -387.081719
Free energy at 298.15 K (Hartree): -387.124045
Heat capacity at 298.15 K (cal/mol K): 33.717
Atomization energy at 0 K (kcal/mol): -2038.890947638
Atomization energy at 298.15 K (kcal/mol): -2052.1903733841
Atomization enthalpy at 298.15 K (kcal/mol): -2064.045273412
Atomization free energy at 298.15 K (kcal/mol): -1896.8674631771