Molecule SMILES: OC1CCOCC=CC1
Rotational constants A, B, C (GHz): 2.45568, 1.38403, 0.99693
Dipole moment mu (Debye): 2.2171
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1223.676
Zero-point vibrational energy (Hartree): 0.184002
Internal energy at 0 K (Hartree): -424.215006
Internal energy at 298.15 K (Hartree): -424.206386
Enthalpy at 298.15 K (Hartree): -424.205442
Free energy at 298.15 K (Hartree): -424.247829
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1979.8963165121
Atomization energy at 298.15 K (kcal/mol): -1993.1511891191
Atomization enthalpy at 298.15 K (kcal/mol): -2005.006089147
Atomization free energy at 298.15 K (kcal/mol): -1837.6111607981