Molecule SMILES: NC1=CC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.25359, 1.37394, 0.90455
Dipole moment mu (Debye): 3.3081
Isotropic polarizability alpha (Bohr^3): 59.62
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1184.4161
Zero-point vibrational energy (Hartree): 0.078175
Internal energy at 0 K (Hartree): -410.897537
Internal energy at 298.15 K (Hartree): -410.887073
Enthalpy at 298.15 K (Hartree): -410.886129
Free energy at 298.15 K (Hartree): -410.937138
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1227.474119954
Atomization energy at 298.15 K (kcal/mol): -1231.572381233
Atomization enthalpy at 298.15 K (kcal/mol): -1238.090944725
Atomization free energy at 298.15 K (kcal/mol): -1151.076781731