Molecule SMILES: c1c([nH]c2n1ncn2)O
Rotational constants A, B, C (GHz): 5.49667, 1.34228, 1.07883
Dipole moment mu (Debye): 4.7366
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1007.8783
Zero-point vibrational energy (Hartree): 0.09239
Internal energy at 0 K (Hartree): -448.950325
Internal energy at 298.15 K (Hartree): -448.94346
Enthalpy at 298.15 K (Hartree): -448.942516
Free energy at 298.15 K (Hartree): -448.981423
Heat capacity at 298.15 K (cal/mol K): 26.052
Atomization energy at 0 K (kcal/mol): -1356.751014098
Atomization energy at 298.15 K (kcal/mol): -1363.9968605211
Atomization enthalpy at 298.15 K (kcal/mol): -1371.107792509
Atomization free energy at 298.15 K (kcal/mol): -1265.890848443