Molecule SMILES: CC(OC(=N)C#N)C#C
Rotational constants A, B, C (GHz): 3.18888, 0.93633, 0.80256
Dipole moment mu (Debye): 3.0251
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1399.0156
Zero-point vibrational energy (Hartree): 0.109904
Internal energy at 0 K (Hartree): -416.781034
Internal energy at 298.15 K (Hartree): -416.771618
Enthalpy at 298.15 K (Hartree): -416.770674
Free energy at 298.15 K (Hartree): -416.8159
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1547.727730667
Atomization energy at 298.15 K (kcal/mol): -1555.151162137
Atomization enthalpy at 298.15 K (kcal/mol): -1563.448086135
Atomization free energy at 298.15 K (kcal/mol): -1446.47727099