Molecule SMILES: CN=c1n(nno1)C=O
Rotational constants A, B, C (GHz): 2.85854, 1.39303, 0.94207
Dipole moment mu (Debye): 2.9748
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1153.6433
Zero-point vibrational energy (Hartree): 0.087304
Internal energy at 0 K (Hartree): -486.021745
Internal energy at 298.15 K (Hartree): -486.013459
Enthalpy at 298.15 K (Hartree): -486.012515
Free energy at 298.15 K (Hartree): -486.055739
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1264.891854115
Atomization energy at 298.15 K (kcal/mol): -1271.24538274
Atomization enthalpy at 298.15 K (kcal/mol): -1278.356314728
Atomization free energy at 298.15 K (kcal/mol): -1175.592930852