Molecule SMILES: OC(CC=O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.33553, 1.19018, 0.95675
Dipole moment mu (Debye): 3.8499
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1222.9879
Zero-point vibrational energy (Hartree): 0.096202
Internal energy at 0 K (Hartree): -436.651651
Internal energy at 298.15 K (Hartree): -436.642008
Enthalpy at 298.15 K (Hartree): -436.641064
Free energy at 298.15 K (Hartree): -436.686597
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1478.8096722151
Atomization energy at 298.15 K (kcal/mol): -1485.202106398
Atomization enthalpy at 298.15 K (kcal/mol): -1492.906034391
Atomization free energy at 298.15 K (kcal/mol): -1384.346977391