Molecule SMILES: CCN=c1ccnc[nH]1
Rotational constants A, B, C (GHz): 4.0963, 1.0507, 0.89774
Dipole moment mu (Debye): 2.4312
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1315.0117
Zero-point vibrational energy (Hartree): 0.150014
Internal energy at 0 K (Hartree): -398.169281
Internal energy at 298.15 K (Hartree): -398.161076
Enthalpy at 298.15 K (Hartree): -398.160132
Free energy at 298.15 K (Hartree): -398.202527
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1778.742658981
Atomization energy at 298.15 K (kcal/mol): -1789.591662082
Atomization enthalpy at 298.15 K (kcal/mol): -1799.667574095
Atomization free energy at 298.15 K (kcal/mol): -1656.367108819