Molecule SMILES: CCN=c1nnonn1
Rotational constants A, B, C (GHz): 3.81679, 1.22765, 0.98028
Dipole moment mu (Debye): 2.7607
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.1055
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1155.4315
Zero-point vibrational energy (Hartree): 0.097054
Internal energy at 0 K (Hartree): -466.048099
Internal energy at 298.15 K (Hartree): -466.039737
Enthalpy at 298.15 K (Hartree): -466.038792
Free energy at 298.15 K (Hartree): -466.082131
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1269.158287806
Atomization energy at 298.15 K (kcal/mol): -1276.352678491
Atomization enthalpy at 298.15 K (kcal/mol): -1284.055978975
Atomization free energy at 298.15 K (kcal/mol): -1173.145645752