Molecule SMILES: Cn1c(c(c(n1)N)N)O
Rotational constants A, B, C (GHz): 2.35718, 1.64288, 0.98057
Dipole moment mu (Debye): 2.126
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1169.0038
Zero-point vibrational energy (Hartree): 0.137354
Internal energy at 0 K (Hartree): -451.337303
Internal energy at 298.15 K (Hartree): -451.327893
Enthalpy at 298.15 K (Hartree): -451.326949
Free energy at 298.15 K (Hartree): -451.37154
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -1598.897952072
Atomization energy at 298.15 K (kcal/mol): -1608.100999066
Atomization enthalpy at 298.15 K (kcal/mol): -1617.583915074
Atomization free energy at 298.15 K (kcal/mol): -1483.265613624