Molecule SMILES: OCC1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.38135, 0.98741, 0.8744
Dipole moment mu (Debye): 1.6857
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1329.7944
Zero-point vibrational energy (Hartree): 0.159789
Internal energy at 0 K (Hartree): -422.982385
Internal energy at 298.15 K (Hartree): -422.974145
Enthalpy at 298.15 K (Hartree): -422.973201
Free energy at 298.15 K (Hartree): -423.015426
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1834.2671653371
Atomization energy at 298.15 K (kcal/mol): -1845.983385876
Atomization enthalpy at 298.15 K (kcal/mol): -1856.652293894
Atomization free energy at 298.15 K (kcal/mol): -1705.489768357