Molecule SMILES: COCC1CCC(C)=C1
Rotational constants A, B, C (GHz): 3.47829, 0.8208, 0.69829
Dipole moment mu (Debye): 0.9068
Isotropic polarizability alpha (Bohr^3): 90.52
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1705.6479
Zero-point vibrational energy (Hartree): 0.205138
Internal energy at 0 K (Hartree): -388.303566
Internal energy at 298.15 K (Hartree): -388.293514
Enthalpy at 298.15 K (Hartree): -388.29257
Free energy at 298.15 K (Hartree): -388.339097
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -2171.801746401
Atomization energy at 298.15 K (kcal/mol): -2185.935759117
Atomization enthalpy at 298.15 K (kcal/mol): -2198.976651155
Atomization free energy at 298.15 K (kcal/mol): -2018.100946959