Molecule SMILES: N=C1OC(=O)OC=N1
Rotational constants A, B, C (GHz): 4.16569, 2.14072, 1.41405
Dipole moment mu (Debye): 1.5438
Isotropic polarizability alpha (Bohr^3): 52.04
HOMO energy (Hartree): -0.3025
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 767.6896
Zero-point vibrational energy (Hartree): 0.061291
Internal energy at 0 K (Hartree): -450.648187
Internal energy at 298.15 K (Hartree): -450.642158
Enthalpy at 298.15 K (Hartree): -450.641214
Free energy at 298.15 K (Hartree): -450.679023
Heat capacity at 298.15 K (cal/mol K): 21.307
Atomization energy at 0 K (kcal/mol): -1095.546627794
Atomization energy at 298.15 K (kcal/mol): -1100.650786
Atomization enthalpy at 298.15 K (kcal/mol): -1105.983357482
Atomization free energy at 298.15 K (kcal/mol): -1027.124301452