Molecule SMILES: O=CC12CC1C1CCC21
Rotational constants A, B, C (GHz): 3.29952, 1.34755, 1.16515
Dipole moment mu (Debye): 3.224
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1104.4862
Zero-point vibrational energy (Hartree): 0.159988
Internal energy at 0 K (Hartree): -385.853326
Internal energy at 298.15 K (Hartree): -385.845772
Enthalpy at 298.15 K (Hartree): -385.844828
Free energy at 298.15 K (Hartree): -385.885289
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1889.957334069
Atomization energy at 298.15 K (kcal/mol): -1902.104653291
Atomization enthalpy at 298.15 K (kcal/mol): -1912.773561309
Atomization free energy at 298.15 K (kcal/mol): -1760.759506059