Molecule SMILES: Cn1c(c(nn1)O)N
Rotational constants A, B, C (GHz): 3.51955, 2.0827, 1.32606
Dipole moment mu (Debye): 3.5014
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 870.4408
Zero-point vibrational energy (Hartree): 0.108124
Internal energy at 0 K (Hartree): -412.033168
Internal energy at 298.15 K (Hartree): -412.025258
Enthalpy at 298.15 K (Hartree): -412.024314
Free energy at 298.15 K (Hartree): -412.065394
Heat capacity at 298.15 K (cal/mol K): 27.983
Atomization energy at 0 K (kcal/mol): -1312.241173219
Atomization energy at 298.15 K (kcal/mol): -1319.719197972
Atomization enthalpy at 298.15 K (kcal/mol): -1327.423753474
Atomization free energy at 298.15 K (kcal/mol): -1217.844994349