Molecule SMILES: C1CC2C3CC1C2C=C3
Rotational constants A, B, C (GHz): 3.21284, 1.72787, 1.7244
Dipole moment mu (Debye): 0.2337
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 925.9189
Zero-point vibrational energy (Hartree): 0.188315
Internal energy at 0 K (Hartree): -349.97776
Internal energy at 298.15 K (Hartree): -349.971529
Enthalpy at 298.15 K (Hartree): -349.970585
Free energy at 298.15 K (Hartree): -350.007803
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -2104.374021824
Atomization energy at 298.15 K (kcal/mol): -2119.1292684501
Atomization enthalpy at 298.15 K (kcal/mol): -2130.984168478
Atomization free energy at 298.15 K (kcal/mol): -1960.8564384341