Molecule SMILES: c1cncnc1N(=O)=O
Rotational constants A, B, C (GHz): 4.25023, 1.31997, 1.00718
Dipole moment mu (Debye): 3.3119
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.1094
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1053.4877
Zero-point vibrational energy (Hartree): 0.079255
Internal energy at 0 K (Hartree): -468.76833
Internal energy at 298.15 K (Hartree): -468.761679
Enthalpy at 298.15 K (Hartree): -468.760735
Free energy at 298.15 K (Hartree): -468.800564
Heat capacity at 298.15 K (cal/mol K): 23.801
Atomization energy at 0 K (kcal/mol): -1254.818452138
Atomization energy at 298.15 K (kcal/mol): -1261.310032743
Atomization enthalpy at 298.15 K (kcal/mol): -1267.827968726
Atomization free energy at 298.15 K (kcal/mol): -1171.40870084