Molecule SMILES: CCNc1c(cno1)N
Rotational constants A, B, C (GHz): 3.13705, 1.0595, 0.80856
Dipole moment mu (Debye): 3.6055
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1415.2337
Zero-point vibrational energy (Hartree): 0.148268
Internal energy at 0 K (Hartree): -435.253231
Internal energy at 298.15 K (Hartree): -435.243995
Enthalpy at 298.15 K (Hartree): -435.243051
Free energy at 298.15 K (Hartree): -435.28812
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1694.7461867681
Atomization energy at 298.15 K (kcal/mol): -1704.947600581
Atomization enthalpy at 298.15 K (kcal/mol): -1715.023512594
Atomization free energy at 298.15 K (kcal/mol): -1573.145610221