Molecule SMILES: CCN=C1OC=CN=C1
Rotational constants A, B, C (GHz): 4.18368, 1.06208, 0.91061
Dipole moment mu (Debye): 2.263
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1293.3616
Zero-point vibrational energy (Hartree): 0.136579
Internal energy at 0 K (Hartree): -418.02433
Internal energy at 298.15 K (Hartree): -418.016037
Enthalpy at 298.15 K (Hartree): -418.015093
Free energy at 298.15 K (Hartree): -418.058702
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1700.0555404171
Atomization energy at 298.15 K (kcal/mol): -1709.960769982
Atomization enthalpy at 298.15 K (kcal/mol): -1719.44368599
Atomization free energy at 298.15 K (kcal/mol): -1585.124129522