Molecule SMILES: CN=c1c(=O)[nH]cno1
Rotational constants A, B, C (GHz): 2.62918, 1.64356, 1.01773
Dipole moment mu (Debye): 3.4118
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1093.329
Zero-point vibrational energy (Hartree): 0.100435
Internal energy at 0 K (Hartree): -469.997186
Internal energy at 298.15 K (Hartree): -469.988982
Enthalpy at 298.15 K (Hartree): -469.988038
Free energy at 298.15 K (Hartree): -470.031252
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1398.085031928
Atomization energy at 298.15 K (kcal/mol): -1405.3791965441
Atomization enthalpy at 298.15 K (kcal/mol): -1413.083124537
Atomization free energy at 298.15 K (kcal/mol): -1302.453915346