Molecule SMILES: CCC(C#C)C(O)C=O
Rotational constants A, B, C (GHz): 2.31946, 1.11999, 0.80914
Dipole moment mu (Debye): 1.8944
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1421.774
Zero-point vibrational energy (Hartree): 0.155481
Internal energy at 0 K (Hartree): -423.004692
Internal energy at 298.15 K (Hartree): -422.994423
Enthalpy at 298.15 K (Hartree): -422.993479
Free energy at 298.15 K (Hartree): -423.040245
Heat capacity at 298.15 K (cal/mol K): 36.995
Atomization energy at 0 K (kcal/mol): -1848.2650086
Atomization energy at 298.15 K (kcal/mol): -1858.7080133781
Atomization enthalpy at 298.15 K (kcal/mol): -1869.376921396
Atomization free energy at 298.15 K (kcal/mol): -1721.0639142281