Molecule SMILES: C1CC=C2CCC=C2C1
Rotational constants A, B, C (GHz): 3.26174, 1.41944, 1.03909
Dipole moment mu (Debye): 0.1563
Isotropic polarizability alpha (Bohr^3): 94.31
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1193.4596
Zero-point vibrational energy (Hartree): 0.186196
Internal energy at 0 K (Hartree): -350.003775
Internal energy at 298.15 K (Hartree): -349.996113
Enthalpy at 298.15 K (Hartree): -349.995169
Free energy at 298.15 K (Hartree): -350.035978
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -2120.6986684591
Atomization energy at 298.15 K (kcal/mol): -2134.5559497061
Atomization enthalpy at 298.15 K (kcal/mol): -2146.410849734
Atomization free energy at 298.15 K (kcal/mol): -1978.5365045091