Molecule SMILES: OCCC1CCCC=C1
Rotational constants A, B, C (GHz): 4.05764, 0.77749, 0.68887
Dipole moment mu (Debye): 1.2317
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1682.5022
Zero-point vibrational energy (Hartree): 0.207125
Internal energy at 0 K (Hartree): -388.306063
Internal energy at 298.15 K (Hartree): -388.296596
Enthalpy at 298.15 K (Hartree): -388.295652
Free energy at 298.15 K (Hartree): -388.34085
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -2173.368636374
Atomization energy at 298.15 K (kcal/mol): -2187.8697418551
Atomization enthalpy at 298.15 K (kcal/mol): -2200.910633893
Atomization free energy at 298.15 K (kcal/mol): -2019.200970236