Molecule SMILES: OCCC1CCC=C1
Rotational constants A, B, C (GHz): 5.71222, 0.97525, 0.87807
Dipole moment mu (Debye): 1.3171
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1327.7143
Zero-point vibrational energy (Hartree): 0.177739
Internal energy at 0 K (Hartree): -349.012517
Internal energy at 298.15 K (Hartree): -349.003994
Enthalpy at 298.15 K (Hartree): -349.00305
Free energy at 298.15 K (Hartree): -349.046137
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1893.356550322
Atomization energy at 298.15 K (kcal/mol): -1905.783738558
Atomization enthalpy at 298.15 K (kcal/mol): -1917.04627009
Atomization free energy at 298.15 K (kcal/mol): -1760.954661358