Molecule SMILES: C1CC1OC1OCC=C1
Rotational constants A, B, C (GHz): 4.82489, 0.92658, 0.87035
Dipole moment mu (Debye): 0.9772
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1385.0414
Zero-point vibrational energy (Hartree): 0.159109
Internal energy at 0 K (Hartree): -423.005453
Internal energy at 298.15 K (Hartree): -422.997158
Enthalpy at 298.15 K (Hartree): -422.996214
Free energy at 298.15 K (Hartree): -423.039337
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1848.742542949
Atomization energy at 298.15 K (kcal/mol): -1860.424250493
Atomization enthalpy at 298.15 K (kcal/mol): -1871.093158511
Atomization free energy at 298.15 K (kcal/mol): -1720.494136056