Molecule SMILES: CN=c1[nH]c(n[nH]1)O
Rotational constants A, B, C (GHz): 6.9899, 1.31993, 1.11972
Dipole moment mu (Debye): 1.9062
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1007.701
Zero-point vibrational energy (Hartree): 0.108107
Internal energy at 0 K (Hartree): -412.047291
Internal energy at 298.15 K (Hartree): -412.039588
Enthalpy at 298.15 K (Hartree): -412.038644
Free energy at 298.15 K (Hartree): -412.079235
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1321.103482826
Atomization energy at 298.15 K (kcal/mol): -1328.711401942
Atomization enthalpy at 298.15 K (kcal/mol): -1336.415957444
Atomization free energy at 298.15 K (kcal/mol): -1226.530346418