Molecule SMILES: C1c2c(nno2)N=CO1
Rotational constants A, B, C (GHz): 3.88757, 1.67036, 1.17698
Dipole moment mu (Debye): 4.0046
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 922.4622
Zero-point vibrational energy (Hartree): 0.078498
Internal energy at 0 K (Hartree): -468.781559
Internal energy at 298.15 K (Hartree): -468.774824
Enthalpy at 298.15 K (Hartree): -468.77388
Free energy at 298.15 K (Hartree): -468.813237
Heat capacity at 298.15 K (cal/mol K): 24.071
Atomization energy at 0 K (kcal/mol): -1263.1197686991
Atomization energy at 298.15 K (kcal/mol): -1269.558638548
Atomization enthalpy at 298.15 K (kcal/mol): -1276.076574531
Atomization free energy at 298.15 K (kcal/mol): -1179.361122397