Molecule SMILES: c1c2c(c(n[nH]2)N)on1
Rotational constants A, B, C (GHz): 3.51296, 1.66754, 1.13246
Dipole moment mu (Debye): 2.6715
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 971.2575
Zero-point vibrational energy (Hartree): 0.092379
Internal energy at 0 K (Hartree): -448.89842
Internal energy at 298.15 K (Hartree): -448.891427
Enthalpy at 298.15 K (Hartree): -448.890483
Free energy at 298.15 K (Hartree): -448.92977
Heat capacity at 298.15 K (cal/mol K): 26.331
Atomization energy at 0 K (kcal/mol): -1324.180159453
Atomization energy at 298.15 K (kcal/mol): -1331.345684724
Atomization enthalpy at 298.15 K (kcal/mol): -1338.456616712
Atomization free energy at 298.15 K (kcal/mol): -1233.478126066