Molecule SMILES: c1cc(=O)ncnc1O
Rotational constants A, B, C (GHz): 3.31836, 1.43095, 1.09867
Dipole moment mu (Debye): 4.4241
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1029.6918
Zero-point vibrational energy (Hartree): 0.090981
Internal energy at 0 K (Hartree): -452.79159
Internal energy at 298.15 K (Hartree): -452.784606
Enthalpy at 298.15 K (Hartree): -452.783661
Free energy at 298.15 K (Hartree): -452.82327
Heat capacity at 298.15 K (cal/mol K): 26.211
Atomization energy at 0 K (kcal/mol): -1418.018482822
Atomization energy at 298.15 K (kcal/mol): -1425.190283183
Atomization enthalpy at 298.15 K (kcal/mol): -1432.300587662
Atomization free energy at 298.15 K (kcal/mol): -1327.883717571