Molecule SMILES: CCNc1cc[nH]c1C
Rotational constants A, B, C (GHz): 3.10693, 1.01222, 0.77565
Dipole moment mu (Debye): 1.373
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.1639
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1510.7299
Zero-point vibrational energy (Hartree): 0.18297
Internal energy at 0 K (Hartree): -383.305445
Internal energy at 298.15 K (Hartree): -383.295538
Enthalpy at 298.15 K (Hartree): -383.294594
Free energy at 298.15 K (Hartree): -383.340705
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -2012.4483458871
Atomization energy at 298.15 K (kcal/mol): -2024.8956144111
Atomization enthalpy at 298.15 K (kcal/mol): -2036.750514439
Atomization free energy at 298.15 K (kcal/mol): -1871.5882631121