Molecule SMILES: NC1=NOC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.28922, 1.5298, 1.04952
Dipole moment mu (Debye): 3.7091
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1027.5022
Zero-point vibrational energy (Hartree): 0.076928
Internal energy at 0 K (Hartree): -505.940767
Internal energy at 298.15 K (Hartree): -505.933112
Enthalpy at 298.15 K (Hartree): -505.932168
Free energy at 298.15 K (Hartree): -505.973628
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1226.348368808
Atomization energy at 298.15 K (kcal/mol): -1232.209302868
Atomization enthalpy at 298.15 K (kcal/mol): -1238.727238851
Atomization free energy at 298.15 K (kcal/mol): -1143.076041981