Molecule SMILES: CCCC#CC(=O)CO
Rotational constants A, B, C (GHz): 4.72831, 0.51116, 0.46661
Dipole moment mu (Debye): 5.0546
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 2324.1612
Zero-point vibrational energy (Hartree): 0.155545
Internal energy at 0 K (Hartree): -423.0104
Internal energy at 298.15 K (Hartree): -422.999341
Enthalpy at 298.15 K (Hartree): -422.998397
Free energy at 298.15 K (Hartree): -423.049286
Heat capacity at 298.15 K (cal/mol K): 37.029
Atomization energy at 0 K (kcal/mol): -1851.8468299721
Atomization energy at 298.15 K (kcal/mol): -1861.7941026401
Atomization enthalpy at 298.15 K (kcal/mol): -1872.4630106581
Atomization free energy at 298.15 K (kcal/mol): -1726.7372230971