Molecule SMILES: N=C1NC2=C(ON=N2)O1
Rotational constants A, B, C (GHz): 3.28852, 1.37069, 0.96904
Dipole moment mu (Debye): 2.4673
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1304
Electronic spatial extent r2 (Bohr^2): 1076.8855
Zero-point vibrational energy (Hartree): 0.065945
Internal energy at 0 K (Hartree): -484.873271
Internal energy at 298.15 K (Hartree): -484.865926
Enthalpy at 298.15 K (Hartree): -484.864982
Free energy at 298.15 K (Hartree): -484.905499
Heat capacity at 298.15 K (cal/mol K): 26.385
Atomization energy at 0 K (kcal/mol): -1172.065702763
Atomization energy at 298.15 K (kcal/mol): -1177.232611869
Atomization enthalpy at 298.15 K (kcal/mol): -1183.157551847
Atomization free energy at 298.15 K (kcal/mol): -1095.029560378