Molecule SMILES: CC(OC=N)C#C
Rotational constants A, B, C (GHz): 4.10392, 1.84506, 1.34009
Dipole moment mu (Debye): 3.2872
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 877.7344
Zero-point vibrational energy (Hartree): 0.110882
Internal energy at 0 K (Hartree): -324.53683
Internal energy at 298.15 K (Hartree): -324.528812
Enthalpy at 298.15 K (Hartree): -324.527868
Free energy at 298.15 K (Hartree): -324.569522
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1350.787796071
Atomization energy at 298.15 K (kcal/mol): -1358.19930487
Atomization enthalpy at 298.15 K (kcal/mol): -1365.904487881
Atomization free energy at 298.15 K (kcal/mol): -1260.049994671