Molecule SMILES: CNCc1c(non1)N
Rotational constants A, B, C (GHz): 3.44722, 1.08249, 0.86049
Dipole moment mu (Debye): 5.083
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1320.9691
Zero-point vibrational energy (Hartree): 0.137263
Internal energy at 0 K (Hartree): -451.278772
Internal energy at 298.15 K (Hartree): -451.270228
Enthalpy at 298.15 K (Hartree): -451.269284
Free energy at 298.15 K (Hartree): -451.312244
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1562.169222793
Atomization energy at 298.15 K (kcal/mol): -1571.915692581
Atomization enthalpy at 298.15 K (kcal/mol): -1581.3986085891
Atomization free energy at 298.15 K (kcal/mol): -1446.05683996