Molecule SMILES: c1c(=NO)cn[nH]c1N
Rotational constants A, B, C (GHz): 3.90647, 1.13496, 0.88097
Dipole moment mu (Debye): 3.8736
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1232.5299
Zero-point vibrational energy (Hartree): 0.114236
Internal energy at 0 K (Hartree): -450.086116
Internal energy at 298.15 K (Hartree): -450.077935
Enthalpy at 298.15 K (Hartree): -450.07699
Free energy at 298.15 K (Hartree): -450.118574
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1441.618468803
Atomization energy at 298.15 K (kcal/mol): -1449.81561887
Atomization enthalpy at 298.15 K (kcal/mol): -1458.1119153591
Atomization free energy at 298.15 K (kcal/mol): -1338.2407536161