Molecule SMILES: c1c(nc(=O)on1)N
Rotational constants A, B, C (GHz): 3.98147, 2.06772, 1.36094
Dipole moment mu (Debye): 7.5337
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 806.0977
Zero-point vibrational energy (Hartree): 0.072478
Internal energy at 0 K (Hartree): -430.729567
Internal energy at 298.15 K (Hartree): -430.722849
Enthalpy at 298.15 K (Hartree): -430.721905
Free energy at 298.15 K (Hartree): -430.760664
Heat capacity at 298.15 K (cal/mol K): 24.208
Atomization energy at 0 K (kcal/mol): -1134.342371719
Atomization energy at 298.15 K (kcal/mol): -1139.902728968
Atomization enthalpy at 298.15 K (kcal/mol): -1145.828296455
Atomization free energy at 298.15 K (kcal/mol): -1059.346261093