Molecule SMILES: CN=c1[nH]c(=O)nno1
Rotational constants A, B, C (GHz): 3.94888, 1.20198, 0.92686
Dipole moment mu (Debye): 2.1734
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.1087
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1172.1871
Zero-point vibrational energy (Hartree): 0.087176
Internal energy at 0 K (Hartree): -486.037815
Internal energy at 298.15 K (Hartree): -486.029325
Enthalpy at 298.15 K (Hartree): -486.028381
Free energy at 298.15 K (Hartree): -486.072461
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1274.975923745
Atomization energy at 298.15 K (kcal/mol): -1281.201440534
Atomization enthalpy at 298.15 K (kcal/mol): -1288.3123725221
Atomization free energy at 298.15 K (kcal/mol): -1186.08613635