Molecule SMILES: CC1(O)C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.89398, 1.58001, 1.12225
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1131.7123
Zero-point vibrational energy (Hartree): 0.121093
Internal energy at 0 K (Hartree): -400.716391
Internal energy at 298.15 K (Hartree): -400.706974
Enthalpy at 298.15 K (Hartree): -400.70603
Free energy at 298.15 K (Hartree): -400.750275
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1655.7678377241
Atomization energy at 298.15 K (kcal/mol): -1664.079821938
Atomization enthalpy at 298.15 K (kcal/mol): -1672.969741941
Atomization free energy at 298.15 K (kcal/mol): -1547.523790242