Molecule SMILES: CCNc1ncccn1
Rotational constants A, B, C (GHz): 5.04273, 0.94441, 0.80694
Dipole moment mu (Debye): 0.452
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1424.9106
Zero-point vibrational energy (Hartree): 0.150113
Internal energy at 0 K (Hartree): -398.198253
Internal energy at 298.15 K (Hartree): -398.189804
Enthalpy at 298.15 K (Hartree): -398.188859
Free energy at 298.15 K (Hartree): -398.232725
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1796.922849729
Atomization energy at 298.15 K (kcal/mol): -1807.618740634
Atomization enthalpy at 298.15 K (kcal/mol): -1817.694025138
Atomization free energy at 298.15 K (kcal/mol): -1675.316625601