Molecule SMILES: C(c1c(c(n[nH]1)N)N)O
Rotational constants A, B, C (GHz): 3.12402, 1.18786, 0.90126
Dipole moment mu (Debye): 1.9046
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1258.2363
Zero-point vibrational energy (Hartree): 0.13757
Internal energy at 0 K (Hartree): -451.330657
Internal energy at 298.15 K (Hartree): -451.321101
Enthalpy at 298.15 K (Hartree): -451.320157
Free energy at 298.15 K (Hartree): -451.365699
Heat capacity at 298.15 K (cal/mol K): 34.29
Atomization energy at 0 K (kcal/mol): -1594.727527258
Atomization energy at 298.15 K (kcal/mol): -1603.838957938
Atomization enthalpy at 298.15 K (kcal/mol): -1613.321873946
Atomization free energy at 298.15 K (kcal/mol): -1479.600333555