Molecule SMILES: CCC(C#C)C(O)CO
Rotational constants A, B, C (GHz): 2.34117, 1.0282, 0.75057
Dipole moment mu (Debye): 2.1792
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1532.7417
Zero-point vibrational energy (Hartree): 0.179418
Internal energy at 0 K (Hartree): -424.189901
Internal energy at 298.15 K (Hartree): -424.179066
Enthalpy at 298.15 K (Hartree): -424.178122
Free energy at 298.15 K (Hartree): -424.225914
Heat capacity at 298.15 K (cal/mol K): 39.604
Atomization energy at 0 K (kcal/mol): -1964.1427030671
Atomization energy at 298.15 K (kcal/mol): -1976.0076432391
Atomization enthalpy at 298.15 K (kcal/mol): -1987.862543267
Atomization free energy at 298.15 K (kcal/mol): -1823.8593010631