Molecule SMILES: C(c1c(c(on1)N)N)O
Rotational constants A, B, C (GHz): 3.03991, 1.29045, 0.94724
Dipole moment mu (Debye): 2.4785
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1190.9814
Zero-point vibrational energy (Hartree): 0.125029
Internal energy at 0 K (Hartree): -471.185362
Internal energy at 298.15 K (Hartree): -471.176281
Enthalpy at 298.15 K (Hartree): -471.175337
Free energy at 298.15 K (Hartree): -471.219561
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1515.824545598
Atomization energy at 298.15 K (kcal/mol): -1524.345490309
Atomization enthalpy at 298.15 K (kcal/mol): -1533.235410312
Atomization free energy at 298.15 K (kcal/mol): -1406.905925941