Molecule SMILES: CCC#CC(C)(O)C=O
Rotational constants A, B, C (GHz): 2.7237, 0.7751, 0.73026
Dipole moment mu (Debye): 3.6913
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1686.7565
Zero-point vibrational energy (Hartree): 0.154236
Internal energy at 0 K (Hartree): -423.010675
Internal energy at 298.15 K (Hartree): -422.999434
Enthalpy at 298.15 K (Hartree): -422.998489
Free energy at 298.15 K (Hartree): -423.048393
Heat capacity at 298.15 K (cal/mol K): 38.522
Atomization energy at 0 K (kcal/mol): -1852.0193949471
Atomization energy at 298.15 K (kcal/mol): -1861.8524609771
Atomization enthalpy at 298.15 K (kcal/mol): -1872.520741486
Atomization free energy at 298.15 K (kcal/mol): -1726.17685756