Molecule SMILES: CCNc1cc(n[nH]1)C
Rotational constants A, B, C (GHz): 4.87047, 0.80279, 0.699
Dipole moment mu (Debye): 3.4079
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1651.7898
Zero-point vibrational energy (Hartree): 0.17166
Internal energy at 0 K (Hartree): -399.355612
Internal energy at 298.15 K (Hartree): -399.345894
Enthalpy at 298.15 K (Hartree): -399.344949
Free energy at 298.15 K (Hartree): -399.390663
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1895.324418546
Atomization energy at 298.15 K (kcal/mol): -1907.001106018
Atomization enthalpy at 298.15 K (kcal/mol): -1918.262382532
Atomization free energy at 298.15 K (kcal/mol): -1760.7105603571