Molecule SMILES: c1c(=NO)c(non1)N
Rotational constants A, B, C (GHz): 2.63583, 1.60529, 0.99833
Dipole moment mu (Debye): 4.4006
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1073.0305
Zero-point vibrational energy (Hartree): 0.088797
Internal energy at 0 K (Hartree): -485.955012
Internal energy at 298.15 K (Hartree): -485.947265
Enthalpy at 298.15 K (Hartree): -485.946321
Free energy at 298.15 K (Hartree): -485.987145
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1223.016296018
Atomization energy at 298.15 K (kcal/mol): -1229.708051994
Atomization enthalpy at 298.15 K (kcal/mol): -1236.818983982
Atomization free energy at 298.15 K (kcal/mol): -1132.549578506