Molecule SMILES: CC(C#C)C(CO)C#C
Rotational constants A, B, C (GHz): 2.22915, 1.2069, 0.82876
Dipole moment mu (Debye): 1.1821
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1383.6422
Zero-point vibrational energy (Hartree): 0.155379
Internal energy at 0 K (Hartree): -385.817037
Internal energy at 298.15 K (Hartree): -385.806515
Enthalpy at 298.15 K (Hartree): -385.805571
Free energy at 298.15 K (Hartree): -385.852551
Heat capacity at 298.15 K (cal/mol K): 38.531
Atomization energy at 0 K (kcal/mol): -1867.1856599681
Atomization energy at 298.15 K (kcal/mol): -1877.4705324781
Atomization enthalpy at 298.15 K (kcal/mol): -1888.139440496
Atomization free energy at 298.15 K (kcal/mol): -1740.2161164171