Molecule SMILES: CC1CCC2CCC2=C1
Rotational constants A, B, C (GHz): 2.99491, 1.30499, 1.05736
Dipole moment mu (Debye): 0.259
Isotropic polarizability alpha (Bohr^3): 92.95
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1248.5909
Zero-point vibrational energy (Hartree): 0.208187
Internal energy at 0 K (Hartree): -351.16587
Internal energy at 298.15 K (Hartree): -351.157551
Enthalpy at 298.15 K (Hartree): -351.156607
Free energy at 298.15 K (Hartree): -351.198411
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -2222.0721199
Atomization energy at 298.15 K (kcal/mol): -2237.2942332221
Atomization enthalpy at 298.15 K (kcal/mol): -2250.33512526
Atomization free energy at 298.15 K (kcal/mol): -2066.7510922201