Molecule SMILES: C1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.93118, 3.41816, 3.00427
Dipole moment mu (Debye): 0.2258
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 589.6468
Zero-point vibrational energy (Hartree): 0.152665
Internal energy at 0 K (Hartree): -272.595294
Internal energy at 298.15 K (Hartree): -272.590064
Enthalpy at 298.15 K (Hartree): -272.58912
Free energy at 298.15 K (Hartree): -272.623823
Heat capacity at 298.15 K (cal/mol K): 22.312
Atomization energy at 0 K (kcal/mol): -1672.41188644
Atomization energy at 298.15 K (kcal/mol): -1684.239803581
Atomization enthalpy at 298.15 K (kcal/mol): -1693.723974607
Atomization free energy at 298.15 K (kcal/mol): -1559.569453006