Molecule SMILES: O=COC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.04077, 0.90696, 0.73759
Dipole moment mu (Debye): 4.0251
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1446.04
Zero-point vibrational energy (Hartree): 0.097521
Internal energy at 0 K (Hartree): -436.672919
Internal energy at 298.15 K (Hartree): -436.66348
Enthalpy at 298.15 K (Hartree): -436.662536
Free energy at 298.15 K (Hartree): -436.708811
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1492.1555336271
Atomization energy at 298.15 K (kcal/mol): -1498.675979646
Atomization enthalpy at 298.15 K (kcal/mol): -1506.379907639
Atomization free energy at 298.15 K (kcal/mol): -1398.286462317