Molecule SMILES: CCNc1c(con1)N
Rotational constants A, B, C (GHz): 3.16868, 1.05332, 0.8014
Dipole moment mu (Debye): 3.7387
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1417.7045
Zero-point vibrational energy (Hartree): 0.148418
Internal energy at 0 K (Hartree): -435.252651
Internal energy at 298.15 K (Hartree): -435.243531
Enthalpy at 298.15 K (Hartree): -435.242587
Free energy at 298.15 K (Hartree): -435.287038
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1694.382231548
Atomization energy at 298.15 K (kcal/mol): -1704.656436405
Atomization enthalpy at 298.15 K (kcal/mol): -1714.732348418
Atomization free energy at 298.15 K (kcal/mol): -1572.466645483