Molecule SMILES: COCC(CC=O)C#C
Rotational constants A, B, C (GHz): 2.81311, 0.79748, 0.65038
Dipole moment mu (Debye): 3.0513
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1704.4262
Zero-point vibrational energy (Hartree): 0.154683
Internal energy at 0 K (Hartree): -422.984937
Internal energy at 298.15 K (Hartree): -422.974161
Enthalpy at 298.15 K (Hartree): -422.973217
Free energy at 298.15 K (Hartree): -423.022248
Heat capacity at 298.15 K (cal/mol K): 36.609
Atomization energy at 0 K (kcal/mol): -1835.8685683051
Atomization energy at 298.15 K (kcal/mol): -1845.9934260201
Atomization enthalpy at 298.15 K (kcal/mol): -1856.662334038
Atomization free energy at 298.15 K (kcal/mol): -1709.7706347551