Molecule SMILES: C#CCCC(CO)CO
Rotational constants A, B, C (GHz): 2.27549, 0.78522, 0.61527
Dipole moment mu (Debye): 2.1851
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1793.2262
Zero-point vibrational energy (Hartree): 0.179329
Internal energy at 0 K (Hartree): -424.181068
Internal energy at 298.15 K (Hartree): -424.16989
Enthalpy at 298.15 K (Hartree): -424.168946
Free energy at 298.15 K (Hartree): -424.218255
Heat capacity at 298.15 K (cal/mol K): 39.578
Atomization energy at 0 K (kcal/mol): -1958.59991607
Atomization energy at 298.15 K (kcal/mol): -1970.249620655
Atomization enthalpy at 298.15 K (kcal/mol): -1982.104520683
Atomization free energy at 298.15 K (kcal/mol): -1819.0532096321