Molecule SMILES: N=C1COC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.37804, 1.8218, 1.03832
Dipole moment mu (Debye): 3.096
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1057.4125
Zero-point vibrational energy (Hartree): 0.101451
Internal energy at 0 K (Hartree): -470.044133
Internal energy at 298.15 K (Hartree): -470.036267
Enthalpy at 298.15 K (Hartree): -470.035323
Free energy at 298.15 K (Hartree): -470.077409
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1427.544696951
Atomization energy at 298.15 K (kcal/mol): -1435.050959609
Atomization enthalpy at 298.15 K (kcal/mol): -1442.754887602
Atomization free energy at 298.15 K (kcal/mol): -1331.417848259