Molecule SMILES: CCNc1cn[nH]n1
Rotational constants A, B, C (GHz): 7.42691, 1.10252, 0.97684
Dipole moment mu (Debye): 1.6398
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1170.5281
Zero-point vibrational energy (Hartree): 0.132997
Internal energy at 0 K (Hartree): -376.103179
Internal energy at 298.15 K (Hartree): -376.095449
Enthalpy at 298.15 K (Hartree): -376.094505
Free energy at 298.15 K (Hartree): -376.135925
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1492.506938667
Atomization energy at 298.15 K (kcal/mol): -1501.875648037
Atomization enthalpy at 298.15 K (kcal/mol): -1510.766195549
Atomization free energy at 298.15 K (kcal/mol): -1385.322126377