Molecule SMILES: c1c(=NO)c(con1)N
Rotational constants A, B, C (GHz): 2.55273, 1.59714, 0.98336
Dipole moment mu (Debye): 3.2102
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1101.6889
Zero-point vibrational energy (Hartree): 0.10124
Internal energy at 0 K (Hartree): -469.930835
Internal energy at 298.15 K (Hartree): -469.922984
Enthalpy at 298.15 K (Hartree): -469.92204
Free energy at 298.15 K (Hartree): -469.962997
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1356.449182269
Atomization energy at 298.15 K (kcal/mol): -1363.964857562
Atomization enthalpy at 298.15 K (kcal/mol): -1371.668785555
Atomization free energy at 298.15 K (kcal/mol): -1259.623288551