Molecule SMILES: OC(CC(=O)C#C)C#N
Rotational constants A, B, C (GHz): 3.67979, 0.81756, 0.75823
Dipole moment mu (Debye): 4.356
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1450.9173
Zero-point vibrational energy (Hartree): 0.097325
Internal energy at 0 K (Hartree): -436.663679
Internal energy at 298.15 K (Hartree): -436.65413
Enthalpy at 298.15 K (Hartree): -436.653186
Free energy at 298.15 K (Hartree): -436.699296
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -1486.3573504671
Atomization energy at 298.15 K (kcal/mol): -1492.808770496
Atomization enthalpy at 298.15 K (kcal/mol): -1500.512698489
Atomization free energy at 298.15 K (kcal/mol): -1392.315714182