Molecule SMILES: c1nc(c(=O)on1)N
Rotational constants A, B, C (GHz): 3.51566, 2.50254, 1.46191
Dipole moment mu (Debye): 4.1573
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 757.5797
Zero-point vibrational energy (Hartree): 0.073434
Internal energy at 0 K (Hartree): -430.732031
Internal energy at 298.15 K (Hartree): -430.725678
Enthalpy at 298.15 K (Hartree): -430.724734
Free energy at 298.15 K (Hartree): -430.7625
Heat capacity at 298.15 K (cal/mol K): 23.535
Atomization energy at 0 K (kcal/mol): -1135.888553895
Atomization energy at 298.15 K (kcal/mol): -1141.677951929
Atomization enthalpy at 298.15 K (kcal/mol): -1147.603519416
Atomization free energy at 298.15 K (kcal/mol): -1060.498367617