Molecule SMILES: CC(=N)OCC#C
Rotational constants A, B, C (GHz): 7.81929, 1.34207, 1.16189
Dipole moment mu (Debye): 1.3863
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 979.6637
Zero-point vibrational energy (Hartree): 0.111062
Internal energy at 0 K (Hartree): -324.548763
Internal energy at 298.15 K (Hartree): -324.540769
Enthalpy at 298.15 K (Hartree): -324.539825
Free energy at 298.15 K (Hartree): -324.581478
Heat capacity at 298.15 K (cal/mol K): 27.537
Atomization energy at 0 K (kcal/mol): -1358.275860968
Atomization energy at 298.15 K (kcal/mol): -1365.702429983
Atomization enthalpy at 298.15 K (kcal/mol): -1373.407612994
Atomization free energy at 298.15 K (kcal/mol): -1267.552492275