Molecule SMILES: OCC1OC1C=O
Rotational constants A, B, C (GHz): 6.32084, 1.46294, 1.2973
Dipole moment mu (Debye): 1.2588
Isotropic polarizability alpha (Bohr^3): 51.79
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 875.7086
Zero-point vibrational energy (Hartree): 0.099656
Internal energy at 0 K (Hartree): -381.563295
Internal energy at 298.15 K (Hartree): -381.556022
Enthalpy at 298.15 K (Hartree): -381.555077
Free energy at 298.15 K (Hartree): -381.595276
Heat capacity at 298.15 K (cal/mol K): 24.878
Atomization energy at 0 K (kcal/mol): -1242.989907488
Atomization energy at 298.15 K (kcal/mol): -1249.979730239
Atomization enthalpy at 298.15 K (kcal/mol): -1257.091289736
Atomization free energy at 298.15 K (kcal/mol): -1158.2874876501