Molecule SMILES: CC1(OC(=N)C=C1)C#C
Rotational constants A, B, C (GHz): 2.97006, 1.2701, 1.20887
Dipole moment mu (Debye): 4.103
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1105.7256
Zero-point vibrational energy (Hartree): 0.12289
Internal energy at 0 K (Hartree): -400.733936
Internal energy at 298.15 K (Hartree): -400.725583
Enthalpy at 298.15 K (Hartree): -400.724639
Free energy at 298.15 K (Hartree): -400.766706
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1666.7774831291
Atomization energy at 298.15 K (kcal/mol): -1675.757136919
Atomization enthalpy at 298.15 K (kcal/mol): -1684.647056922
Atomization free energy at 298.15 K (kcal/mol): -1557.834390621