Molecule SMILES: COC=NC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.89066, 0.96351, 0.7699
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1501.187
Zero-point vibrational energy (Hartree): 0.144289
Internal energy at 0 K (Hartree): -401.89221
Internal energy at 298.15 K (Hartree): -401.882327
Enthalpy at 298.15 K (Hartree): -401.881383
Free energy at 298.15 K (Hartree): -401.92776
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -1765.753222681
Atomization energy at 298.15 K (kcal/mol): -1775.549893189
Atomization enthalpy at 298.15 K (kcal/mol): -1785.625805202
Atomization free energy at 298.15 K (kcal/mol): -1645.183643421