Molecule SMILES: Cn1c(c(c(n1)N)O)N
Rotational constants A, B, C (GHz): 2.40101, 1.61596, 0.97803
Dipole moment mu (Debye): 1.7172
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1170.4562
Zero-point vibrational energy (Hartree): 0.136698
Internal energy at 0 K (Hartree): -451.332846
Internal energy at 298.15 K (Hartree): -451.323172
Enthalpy at 298.15 K (Hartree): -451.322228
Free energy at 298.15 K (Hartree): -451.367025
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1596.101144459
Atomization energy at 298.15 K (kcal/mol): -1605.138529077
Atomization enthalpy at 298.15 K (kcal/mol): -1614.621445085
Atomization free energy at 298.15 K (kcal/mol): -1480.432410489