Molecule SMILES: c1c[nH]nc(c1=NO)N
Rotational constants A, B, C (GHz): 2.67092, 1.57386, 0.99097
Dipole moment mu (Debye): 1.7136
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1109.866
Zero-point vibrational energy (Hartree): 0.114653
Internal energy at 0 K (Hartree): -450.099015
Internal energy at 298.15 K (Hartree): -450.090987
Enthalpy at 298.15 K (Hartree): -450.090043
Free energy at 298.15 K (Hartree): -450.131159
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1449.712707394
Atomization energy at 298.15 K (kcal/mol): -1458.005866338
Atomization enthalpy at 298.15 K (kcal/mol): -1466.302790336
Atomization free energy at 298.15 K (kcal/mol): -1346.137954381