Molecule SMILES: Cn1c(c(c(n1)O)N)N
Rotational constants A, B, C (GHz): 2.36472, 1.63375, 0.97907
Dipole moment mu (Debye): 1.6816
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1167.6879
Zero-point vibrational energy (Hartree): 0.137444
Internal energy at 0 K (Hartree): -451.338014
Internal energy at 298.15 K (Hartree): -451.328664
Enthalpy at 298.15 K (Hartree): -451.32772
Free energy at 298.15 K (Hartree): -451.371734
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1599.344110971
Atomization energy at 298.15 K (kcal/mol): -1608.584808505
Atomization enthalpy at 298.15 K (kcal/mol): -1618.067724513
Atomization free energy at 298.15 K (kcal/mol): -1483.38735037