Molecule SMILES: NC1=NOC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.3646, 1.86969, 1.04753
Dipole moment mu (Debye): 4.7952
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1034.6875
Zero-point vibrational energy (Hartree): 0.089532
Internal energy at 0 K (Hartree): -486.065315
Internal energy at 298.15 K (Hartree): -486.057561
Enthalpy at 298.15 K (Hartree): -486.056616
Free energy at 298.15 K (Hartree): -486.097788
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1292.232421245
Atomization energy at 298.15 K (kcal/mol): -1298.919784658
Atomization enthalpy at 298.15 K (kcal/mol): -1306.030089137
Atomization free energy at 298.15 K (kcal/mol): -1201.979056793