Molecule SMILES: ON=C1C2OC1C1OC21
Rotational constants A, B, C (GHz): 3.19907, 1.52109, 1.34273
Dipole moment mu (Debye): 0.8927
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 948.011
Zero-point vibrational energy (Hartree): 0.100477
Internal energy at 0 K (Hartree): -473.691161
Internal energy at 298.15 K (Hartree): -473.684366
Enthalpy at 298.15 K (Hartree): -473.683422
Free energy at 298.15 K (Hartree): -473.722394
Heat capacity at 298.15 K (cal/mol K): 26.762
Atomization energy at 0 K (kcal/mol): -1366.9267000421
Atomization energy at 298.15 K (kcal/mol): -1375.105652348
Atomization enthalpy at 298.15 K (kcal/mol): -1382.809580341
Atomization free energy at 298.15 K (kcal/mol): -1269.878040629