Molecule SMILES: N=C1NC=NC(=O)O1
Rotational constants A, B, C (GHz): 4.07429, 2.11459, 1.39209
Dipole moment mu (Debye): 4.6313
Isotropic polarizability alpha (Bohr^3): 56.13
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 789.376
Zero-point vibrational energy (Hartree): 0.074289
Internal energy at 0 K (Hartree): -430.781834
Internal energy at 298.15 K (Hartree): -430.775649
Enthalpy at 298.15 K (Hartree): -430.774705
Free energy at 298.15 K (Hartree): -430.812631
Heat capacity at 298.15 K (cal/mol K): 22.427
Atomization energy at 0 K (kcal/mol): -1167.140384622
Atomization energy at 298.15 K (kcal/mol): -1173.035204168
Atomization enthalpy at 298.15 K (kcal/mol): -1178.960771655
Atomization free energy at 298.15 K (kcal/mol): -1091.956021296