Molecule SMILES: Cc1cnc(nn1)O
Rotational constants A, B, C (GHz): 5.95584, 1.6128, 1.27921
Dipole moment mu (Debye): 3.799
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 894.3696
Zero-point vibrational energy (Hartree): 0.096349
Internal energy at 0 K (Hartree): -394.807723
Internal energy at 298.15 K (Hartree): -394.80089
Enthalpy at 298.15 K (Hartree): -394.799946
Free energy at 298.15 K (Hartree): -394.839267
Heat capacity at 298.15 K (cal/mol K): 24.711
Atomization energy at 0 K (kcal/mol): -1319.719197972
Atomization energy at 298.15 K (kcal/mol): -1326.985124683
Atomization enthalpy at 298.15 K (kcal/mol): -1334.09668418
Atomization free energy at 298.15 K (kcal/mol): -1231.888645769