Molecule SMILES: COC1OCCC=C1C
Rotational constants A, B, C (GHz): 2.29408, 1.50801, 0.96869
Dipole moment mu (Debye): 1.2627
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1268.7213
Zero-point vibrational energy (Hartree): 0.182053
Internal energy at 0 K (Hartree): -424.233027
Internal energy at 298.15 K (Hartree): -424.223677
Enthalpy at 298.15 K (Hartree): -424.222733
Free energy at 298.15 K (Hartree): -424.267198
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1991.204656201
Atomization energy at 298.15 K (kcal/mol): -2004.001447238
Atomization enthalpy at 298.15 K (kcal/mol): -2015.856347266
Atomization free energy at 298.15 K (kcal/mol): -1849.765382619