Molecule SMILES: COCC(O)C#CCO
Rotational constants A, B, C (GHz): 2.28606, 0.71339, 0.57207
Dipole moment mu (Debye): 2.291
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1936.3471
Zero-point vibrational energy (Hartree): 0.155558
Internal energy at 0 K (Hartree): -460.101619
Internal energy at 298.15 K (Hartree): -460.090304
Enthalpy at 298.15 K (Hartree): -460.08936
Free energy at 298.15 K (Hartree): -460.140271
Heat capacity at 298.15 K (cal/mol K): 37.787
Atomization energy at 0 K (kcal/mol): -1772.4117206801
Atomization energy at 298.15 K (kcal/mol): -1782.197723535
Atomization enthalpy at 298.15 K (kcal/mol): -1792.866631553
Atomization free energy at 298.15 K (kcal/mol): -1646.899253027