Molecule SMILES: CC1=CC2CCC=C2C1
Rotational constants A, B, C (GHz): 4.02917, 1.17397, 0.97213
Dipole moment mu (Debye): 0.5076
Isotropic polarizability alpha (Bohr^3): 91.72
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1276.9233
Zero-point vibrational energy (Hartree): 0.184487
Internal energy at 0 K (Hartree): -349.986468
Internal energy at 298.15 K (Hartree): -349.978467
Enthalpy at 298.15 K (Hartree): -349.977523
Free energy at 298.15 K (Hartree): -350.01871
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -2109.838370196
Atomization energy at 298.15 K (kcal/mol): -2123.4829258921
Atomization enthalpy at 298.15 K (kcal/mol): -2135.33782592
Atomization free energy at 298.15 K (kcal/mol): -1967.7006790971