Molecule SMILES: N=C1OC2OC1C1OC21
Rotational constants A, B, C (GHz): 3.63784, 1.70514, 1.55307
Dipole moment mu (Debye): 1.8247
Isotropic polarizability alpha (Bohr^3): 60.23
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 848.6274
Zero-point vibrational energy (Hartree): 0.103188
Internal energy at 0 K (Hartree): -473.79825
Internal energy at 298.15 K (Hartree): -473.792349
Enthalpy at 298.15 K (Hartree): -473.791405
Free energy at 298.15 K (Hartree): -473.828485
Heat capacity at 298.15 K (cal/mol K): 24.102
Atomization energy at 0 K (kcal/mol): -1434.126011343
Atomization energy at 298.15 K (kcal/mol): -1442.865956695
Atomization enthalpy at 298.15 K (kcal/mol): -1450.569884688
Atomization free energy at 298.15 K (kcal/mol): -1336.451097948