Molecule SMILES: N=C1OC2C3OC1OC23
Rotational constants A, B, C (GHz): 3.25882, 1.91489, 1.68056
Dipole moment mu (Debye): 3.4664
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 816.6095
Zero-point vibrational energy (Hartree): 0.103491
Internal energy at 0 K (Hartree): -473.800466
Internal energy at 298.15 K (Hartree): -473.794582
Enthalpy at 298.15 K (Hartree): -473.793638
Free energy at 298.15 K (Hartree): -473.830655
Heat capacity at 298.15 K (cal/mol K): 24.029
Atomization energy at 0 K (kcal/mol): -1435.516571287
Atomization energy at 298.15 K (kcal/mol): -1444.267184292
Atomization enthalpy at 298.15 K (kcal/mol): -1451.971112285
Atomization free energy at 298.15 K (kcal/mol): -1337.812792478