Molecule SMILES: CCCC#CC(O)C=O
Rotational constants A, B, C (GHz): 5.19091, 0.51208, 0.48864
Dipole moment mu (Debye): 2.9106
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 2259.3025
Zero-point vibrational energy (Hartree): 0.155854
Internal energy at 0 K (Hartree): -423.008389
Internal energy at 298.15 K (Hartree): -422.997727
Enthalpy at 298.15 K (Hartree): -422.996783
Free energy at 298.15 K (Hartree): -423.046328
Heat capacity at 298.15 K (cal/mol K): 36.495
Atomization energy at 0 K (kcal/mol): -1850.5849093731
Atomization energy at 298.15 K (kcal/mol): -1860.7813031141
Atomization enthalpy at 298.15 K (kcal/mol): -1871.450211132
Atomization free energy at 298.15 K (kcal/mol): -1724.8810514751