Molecule SMILES: COCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.82216, 1.33848, 0.95273
Dipole moment mu (Debye): 3.4738
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1196.0892
Zero-point vibrational energy (Hartree): 0.126452
Internal energy at 0 K (Hartree): -383.696972
Internal energy at 298.15 K (Hartree): -383.687608
Enthalpy at 298.15 K (Hartree): -383.686664
Free energy at 298.15 K (Hartree): -383.73176
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1559.3586099821
Atomization energy at 298.15 K (kcal/mol): -1567.703224664
Atomization enthalpy at 298.15 K (kcal/mol): -1576.593772176
Atomization free energy at 298.15 K (kcal/mol): -1454.1755514021