Molecule SMILES: ON=C1C2COC1OC2
Rotational constants A, B, C (GHz): 2.91768, 1.44175, 1.39503
Dipole moment mu (Debye): 2.1567
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 991.0023
Zero-point vibrational energy (Hartree): 0.125923
Internal energy at 0 K (Hartree): -474.96724
Internal energy at 298.15 K (Hartree): -474.960061
Enthalpy at 298.15 K (Hartree): -474.959116
Free energy at 298.15 K (Hartree): -474.998911
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1539.8261373391
Atomization energy at 298.15 K (kcal/mol): -1549.541231677
Atomization enthalpy at 298.15 K (kcal/mol): -1558.430524171
Atomization free energy at 298.15 K (kcal/mol): -1429.6813650961