Molecule SMILES: CC1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.29726, 2.13997, 1.96452
Dipole moment mu (Debye): 0.211
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 823.7618
Zero-point vibrational energy (Hartree): 0.180513
Internal energy at 0 K (Hartree): -311.884921
Internal energy at 298.15 K (Hartree): -311.878272
Enthalpy at 298.15 K (Hartree): -311.877328
Free energy at 298.15 K (Hartree): -311.915179
Heat capacity at 298.15 K (cal/mol K): 27.974
Atomization energy at 0 K (kcal/mol): -1949.9647647211
Atomization energy at 298.15 K (kcal/mol): -1963.568532332
Atomization enthalpy at 298.15 K (kcal/mol): -1974.831063864
Atomization free energy at 298.15 K (kcal/mol): -1815.7092141711