Molecule SMILES: CN=c1n(nc(o1)O)C
Rotational constants A, B, C (GHz): 2.39904, 1.50752, 0.93801
Dipole moment mu (Debye): 1.7672
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1210.445
Zero-point vibrational energy (Hartree): 0.122766
Internal energy at 0 K (Hartree): -471.206811
Internal energy at 298.15 K (Hartree): -471.197277
Enthalpy at 298.15 K (Hartree): -471.196332
Free energy at 298.15 K (Hartree): -471.242185
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1529.2839861391
Atomization energy at 298.15 K (kcal/mol): -1537.520669273
Atomization enthalpy at 298.15 K (kcal/mol): -1546.409961767
Atomization free energy at 298.15 K (kcal/mol): -1421.102689557