Molecule SMILES: COC(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.40508, 1.25245, 0.92367
Dipole moment mu (Debye): 4.0555
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0932
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1238.3868
Zero-point vibrational energy (Hartree): 0.096602
Internal energy at 0 K (Hartree): -436.640288
Internal energy at 298.15 K (Hartree): -436.630583
Enthalpy at 298.15 K (Hartree): -436.629639
Free energy at 298.15 K (Hartree): -436.675796
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1471.6792874481
Atomization energy at 298.15 K (kcal/mol): -1478.0328160731
Atomization enthalpy at 298.15 K (kcal/mol): -1485.736744066
Atomization free energy at 298.15 K (kcal/mol): -1377.5692526821