Molecule SMILES: CC(=Nc1ncon1)N
Rotational constants A, B, C (GHz): 4.77888, 1.04259, 0.86584
Dipole moment mu (Debye): 4.5599
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1262.0679
Zero-point vibrational energy (Hartree): 0.112964
Internal energy at 0 K (Hartree): -450.141072
Internal energy at 298.15 K (Hartree): -450.132603
Enthalpy at 298.15 K (Hartree): -450.131659
Free energy at 298.15 K (Hartree): -450.175751
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1476.103853407
Atomization energy at 298.15 K (kcal/mol): -1484.120280882
Atomization enthalpy at 298.15 K (kcal/mol): -1492.41720488
Atomization free energy at 298.15 K (kcal/mol): -1374.119835709