Molecule SMILES: C1CC2=C(C1)CCC2
Rotational constants A, B, C (GHz): 4.0435, 1.79495, 1.31355
Dipole moment mu (Debye): 0.0533
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 978.3556
Zero-point vibrational energy (Hartree): 0.180545
Internal energy at 0 K (Hartree): -311.905739
Internal energy at 298.15 K (Hartree): -311.898567
Enthalpy at 298.15 K (Hartree): -311.897623
Free energy at 298.15 K (Hartree): -311.93716
Heat capacity at 298.15 K (cal/mol K): 27.941
Atomization energy at 0 K (kcal/mol): -1963.028247083
Atomization energy at 298.15 K (kcal/mol): -1976.3038274871
Atomization enthalpy at 298.15 K (kcal/mol): -1987.566359019
Atomization free energy at 298.15 K (kcal/mol): -1829.5024895001