Molecule SMILES: CCC#CCC(O)C=O
Rotational constants A, B, C (GHz): 4.00976, 0.59371, 0.54204
Dipole moment mu (Debye): 2.7329
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 2043.592
Zero-point vibrational energy (Hartree): 0.156092
Internal energy at 0 K (Hartree): -423.0142
Internal energy at 298.15 K (Hartree): -423.003636
Enthalpy at 298.15 K (Hartree): -423.002691
Free energy at 298.15 K (Hartree): -423.053292
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -1854.2313641721
Atomization energy at 298.15 K (kcal/mol): -1864.489253795
Atomization enthalpy at 298.15 K (kcal/mol): -1875.1575343041
Atomization free energy at 298.15 K (kcal/mol): -1729.2510241511