Molecule SMILES: C#CC(COC=O)C#C
Rotational constants A, B, C (GHz): 3.15661, 0.95553, 0.76657
Dipole moment mu (Debye): 3.6101
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1404.7305
Zero-point vibrational energy (Hartree): 0.108571
Internal energy at 0 K (Hartree): -420.56843
Internal energy at 298.15 K (Hartree): -420.558844
Enthalpy at 298.15 K (Hartree): -420.557899
Free energy at 298.15 K (Hartree): -420.603692
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1575.19191707
Atomization energy at 298.15 K (kcal/mol): -1582.509299519
Atomization enthalpy at 298.15 K (kcal/mol): -1590.805596008
Atomization free energy at 298.15 K (kcal/mol): -1474.5501411231