Molecule SMILES: CC1=C2C3CC3C2CC1
Rotational constants A, B, C (GHz): 2.74317, 1.57512, 1.1563
Dipole moment mu (Debye): 0.2372
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1136.1189
Zero-point vibrational energy (Hartree): 0.183952
Internal energy at 0 K (Hartree): -349.921665
Internal energy at 298.15 K (Hartree): -349.913736
Enthalpy at 298.15 K (Hartree): -349.912792
Free energy at 298.15 K (Hartree): -349.953798
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -2069.1739044691
Atomization energy at 298.15 K (kcal/mol): -2082.863640813
Atomization enthalpy at 298.15 K (kcal/mol): -2094.718540841
Atomization free energy at 298.15 K (kcal/mol): -1926.9678148891