Molecule SMILES: COCC(C#C)C(C)O
Rotational constants A, B, C (GHz): 2.17429, 1.04804, 0.84312
Dipole moment mu (Debye): 1.2248
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1484.8361
Zero-point vibrational energy (Hartree): 0.178694
Internal energy at 0 K (Hartree): -424.183147
Internal energy at 298.15 K (Hartree): -424.17211
Enthalpy at 298.15 K (Hartree): -424.171166
Free energy at 298.15 K (Hartree): -424.219502
Heat capacity at 298.15 K (cal/mol K): 39.482
Atomization energy at 0 K (kcal/mol): -1959.9045072811
Atomization energy at 298.15 K (kcal/mol): -1971.6426906351
Atomization enthalpy at 298.15 K (kcal/mol): -1983.497590663
Atomization free energy at 298.15 K (kcal/mol): -1819.835713355