Molecule SMILES: N=C1OC2COC1OC2
Rotational constants A, B, C (GHz): 2.63542, 1.79782, 1.76751
Dipole moment mu (Debye): 3.8513
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 874.758
Zero-point vibrational energy (Hartree): 0.127375
Internal energy at 0 K (Hartree): -475.030701
Internal energy at 298.15 K (Hartree): -475.024036
Enthalpy at 298.15 K (Hartree): -475.023091
Free energy at 298.15 K (Hartree): -475.061786
Heat capacity at 298.15 K (cal/mol K): 26.294
Atomization energy at 0 K (kcal/mol): -1579.6484859881
Atomization energy at 298.15 K (kcal/mol): -1589.6861199521
Atomization enthalpy at 298.15 K (kcal/mol): -1598.5754124461
Atomization free energy at 298.15 K (kcal/mol): -1469.135993471