Molecule SMILES: CCC#CCC(=O)CO
Rotational constants A, B, C (GHz): 4.80138, 0.57049, 0.52184
Dipole moment mu (Debye): 3.4821
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 2111.645
Zero-point vibrational energy (Hartree): 0.155013
Internal energy at 0 K (Hartree): -423.008314
Internal energy at 298.15 K (Hartree): -422.997146
Enthalpy at 298.15 K (Hartree): -422.996202
Free energy at 298.15 K (Hartree): -423.048265
Heat capacity at 298.15 K (cal/mol K): 37.322
Atomization energy at 0 K (kcal/mol): -1850.5378461981
Atomization energy at 298.15 K (kcal/mol): -1860.4167203851
Atomization enthalpy at 298.15 K (kcal/mol): -1871.085628403
Atomization free energy at 298.15 K (kcal/mol): -1726.0965364081