Molecule SMILES: CCNCc1ncon1
Rotational constants A, B, C (GHz): 5.98366, 0.71867, 0.65078
Dipole moment mu (Debye): 1.1889
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1697.5851
Zero-point vibrational energy (Hartree): 0.148165
Internal energy at 0 K (Hartree): -435.257489
Internal energy at 298.15 K (Hartree): -435.24864
Enthalpy at 298.15 K (Hartree): -435.247696
Free energy at 298.15 K (Hartree): -435.292461
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1697.41812009
Atomization energy at 298.15 K (kcal/mol): -1707.8623798861
Atomization enthalpy at 298.15 K (kcal/mol): -1717.938291899
Atomization free energy at 298.15 K (kcal/mol): -1575.86962679