Molecule SMILES: OCC12C=CCC1C2O
Rotational constants A, B, C (GHz): 2.60905, 1.39086, 1.20049
Dipole moment mu (Debye): 1.6602
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1114.2409
Zero-point vibrational energy (Hartree): 0.159448
Internal energy at 0 K (Hartree): -423.009752
Internal energy at 298.15 K (Hartree): -423.001244
Enthalpy at 298.15 K (Hartree): -423.0003
Free energy at 298.15 K (Hartree): -423.042748
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1851.4402041401
Atomization energy at 298.15 K (kcal/mol): -1862.9882522671
Atomization enthalpy at 298.15 K (kcal/mol): -1873.657160285
Atomization free energy at 298.15 K (kcal/mol): -1722.634569255