Molecule SMILES: c1c(c(cnc1O)N)N
Rotational constants A, B, C (GHz): 3.2279, 1.3539, 0.95716
Dipole moment mu (Debye): 2.6654
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1162.1261
Zero-point vibrational energy (Hartree): 0.127622
Internal energy at 0 K (Hartree): -434.13897
Internal energy at 298.15 K (Hartree): -434.131139
Enthalpy at 298.15 K (Hartree): -434.130194
Free energy at 298.15 K (Hartree): -434.170821
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1623.389000833
Atomization energy at 298.15 K (kcal/mol): -1632.694959303
Atomization enthalpy at 298.15 K (kcal/mol): -1641.584251797
Atomization free energy at 298.15 K (kcal/mol): -1513.253013716