Molecule SMILES: COCC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.27084, 1.18381, 0.96867
Dipole moment mu (Debye): 4.7391
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1277.3736
Zero-point vibrational energy (Hartree): 0.12039
Internal energy at 0 K (Hartree): -437.83338
Internal energy at 298.15 K (Hartree): -437.823347
Enthalpy at 298.15 K (Hartree): -437.822403
Free energy at 298.15 K (Hartree): -437.868637
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -1592.503635362
Atomization energy at 298.15 K (kcal/mol): -1600.4284465231
Atomization enthalpy at 298.15 K (kcal/mol): -1609.318366526
Atomization free energy at 298.15 K (kcal/mol): -1484.865134065