Molecule SMILES: CC(O)C(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.63172, 1.09982, 0.99917
Dipole moment mu (Debye): 3.5032
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1292.2503
Zero-point vibrational energy (Hartree): 0.15566
Internal energy at 0 K (Hartree): -423.01132
Internal energy at 298.15 K (Hartree): -423.00102
Enthalpy at 298.15 K (Hartree): -423.000075
Free energy at 298.15 K (Hartree): -423.04669
Heat capacity at 298.15 K (cal/mol K): 37.458
Atomization energy at 0 K (kcal/mol): -1852.4241382521
Atomization energy at 298.15 K (kcal/mol): -1862.8476902511
Atomization enthalpy at 298.15 K (kcal/mol): -1873.51597076
Atomization free energy at 298.15 K (kcal/mol): -1725.1082097331