Molecule SMILES: CCNc1c(non1)N
Rotational constants A, B, C (GHz): 3.33928, 1.03624, 0.80097
Dipole moment mu (Debye): 4.9807
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1401.225
Zero-point vibrational energy (Hartree): 0.136536
Internal energy at 0 K (Hartree): -451.285875
Internal energy at 298.15 K (Hartree): -451.277007
Enthalpy at 298.15 K (Hartree): -451.276063
Free energy at 298.15 K (Hartree): -451.320021
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1566.62641922
Atomization energy at 298.15 K (kcal/mol): -1576.169576092
Atomization enthalpy at 298.15 K (kcal/mol): -1585.6524921001
Atomization free energy at 298.15 K (kcal/mol): -1450.936977453