Molecule SMILES: c1c(=NO)cnoc1N
Rotational constants A, B, C (GHz): 4.02335, 1.13689, 0.88705
Dipole moment mu (Debye): 2.7022
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1210.4766
Zero-point vibrational energy (Hartree): 0.100661
Internal energy at 0 K (Hartree): -469.938455
Internal energy at 298.15 K (Hartree): -469.930406
Enthalpy at 298.15 K (Hartree): -469.929461
Free energy at 298.15 K (Hartree): -469.970915
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1361.230800849
Atomization energy at 298.15 K (kcal/mol): -1368.62222936
Atomization enthalpy at 298.15 K (kcal/mol): -1376.3255298441
Atomization free energy at 298.15 K (kcal/mol): -1264.591904813