Molecule SMILES: C#CC#CC(=O)CO
Rotational constants A, B, C (GHz): 8.06586, 0.78033, 0.71466
Dipole moment mu (Debye): 4.307
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1450.4435
Zero-point vibrational energy (Hartree): 0.080169
Internal energy at 0 K (Hartree): -381.282937
Internal energy at 298.15 K (Hartree): -381.274299
Enthalpy at 298.15 K (Hartree): -381.273355
Free energy at 298.15 K (Hartree): -381.31677
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1300.233160995
Atomization energy at 298.15 K (kcal/mol): -1305.479136235
Atomization enthalpy at 298.15 K (kcal/mol): -1311.997699727
Atomization free energy at 298.15 K (kcal/mol): -1221.1927548641