Molecule SMILES: CC(OC=O)C#CC#C
Rotational constants A, B, C (GHz): 2.61846, 0.77934, 0.61835
Dipole moment mu (Debye): 3.8742
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1709.9296
Zero-point vibrational energy (Hartree): 0.108703
Internal energy at 0 K (Hartree): -420.591619
Internal energy at 298.15 K (Hartree): -420.581852
Enthalpy at 298.15 K (Hartree): -420.580908
Free energy at 298.15 K (Hartree): -420.627602
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1589.743223271
Atomization energy at 298.15 K (kcal/mol): -1596.947026591
Atomization enthalpy at 298.15 K (kcal/mol): -1605.243950589
Atomization free energy at 298.15 K (kcal/mol): -1489.5538813131