Molecule SMILES: OCC1OCC=C1C=O
Rotational constants A, B, C (GHz): 2.03409, 1.56524, 0.93665
Dipole moment mu (Debye): 4.6721
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1209.8154
Zero-point vibrational energy (Hartree): 0.135135
Internal energy at 0 K (Hartree): -458.971282
Internal energy at 298.15 K (Hartree): -458.962599
Enthalpy at 298.15 K (Hartree): -458.961654
Free energy at 298.15 K (Hartree): -459.005316
Heat capacity at 298.15 K (cal/mol K): 31.049
Atomization energy at 0 K (kcal/mol): -1690.9667000611
Atomization energy at 298.15 K (kcal/mol): -1700.6272011161
Atomization enthalpy at 298.15 K (kcal/mol): -1710.109489615
Atomization free energy at 298.15 K (kcal/mol): -1575.927357618