Molecule SMILES: CN=c1c(cnc[nH]1)O
Rotational constants A, B, C (GHz): 2.57095, 1.60657, 0.99493
Dipole moment mu (Debye): 1.7966
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1139.8739
Zero-point vibrational energy (Hartree): 0.125871
Internal energy at 0 K (Hartree): -434.097052
Internal energy at 298.15 K (Hartree): -434.089014
Enthalpy at 298.15 K (Hartree): -434.08807
Free energy at 298.15 K (Hartree): -434.129504
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1597.085078571
Atomization energy at 298.15 K (kcal/mol): -1606.261142678
Atomization enthalpy at 298.15 K (kcal/mol): -1615.151062681
Atomization free energy at 298.15 K (kcal/mol): -1487.326224363