Molecule SMILES: CCNc1conn1
Rotational constants A, B, C (GHz): 7.50616, 1.09331, 0.96887
Dipole moment mu (Debye): 4.5497
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1162.166
Zero-point vibrational energy (Hartree): 0.118937
Internal energy at 0 K (Hartree): -395.951483
Internal energy at 298.15 K (Hartree): -395.943893
Enthalpy at 298.15 K (Hartree): -395.942949
Free energy at 298.15 K (Hartree): -395.984033
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1409.587271898
Atomization energy at 298.15 K (kcal/mol): -1418.155279784
Atomization enthalpy at 298.15 K (kcal/mol): -1426.452831291
Atomization free energy at 298.15 K (kcal/mol): -1309.017031977