Molecule SMILES: c1c[nH]c(nc1=O)O
Rotational constants A, B, C (GHz): 3.90208, 2.02219, 1.33194
Dipole moment mu (Debye): 6.2163
Isotropic polarizability alpha (Bohr^3): 58.58
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 827.541
Zero-point vibrational energy (Hartree): 0.086505
Internal energy at 0 K (Hartree): -414.731098
Internal energy at 298.15 K (Hartree): -414.724851
Enthalpy at 298.15 K (Hartree): -414.723906
Free energy at 298.15 K (Hartree): -414.76153
Heat capacity at 298.15 K (cal/mol K): 23.741
Atomization energy at 0 K (kcal/mol): -1283.907259342
Atomization energy at 298.15 K (kcal/mol): -1290.652353583
Atomization enthalpy at 298.15 K (kcal/mol): -1297.170289566
Atomization free energy at 298.15 K (kcal/mol): -1202.116481264