Molecule SMILES: CN=c1c(=O)[nH]nno1
Rotational constants A, B, C (GHz): 2.68785, 1.61226, 1.01563
Dipole moment mu (Debye): 0.9913
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1080.4772
Zero-point vibrational energy (Hartree): 0.087509
Internal energy at 0 K (Hartree): -486.00801
Internal energy at 298.15 K (Hartree): -485.999777
Enthalpy at 298.15 K (Hartree): -485.998832
Free energy at 298.15 K (Hartree): -486.042192
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1256.273018
Atomization energy at 298.15 K (kcal/mol): -1262.659804602
Atomization enthalpy at 298.15 K (kcal/mol): -1269.770109081
Atomization free energy at 298.15 K (kcal/mol): -1167.092066429