Molecule SMILES: COC(C=O)C#CC#C
Rotational constants A, B, C (GHz): 2.25668, 0.89221, 0.66099
Dipole moment mu (Debye): 2.7278
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1618.587
Zero-point vibrational energy (Hartree): 0.107801
Internal energy at 0 K (Hartree): -420.556701
Internal energy at 298.15 K (Hartree): -420.546651
Enthalpy at 298.15 K (Hartree): -420.545707
Free energy at 298.15 K (Hartree): -420.592941
Heat capacity at 298.15 K (cal/mol K): 34.046
Atomization energy at 0 K (kcal/mol): -1567.831864009
Atomization energy at 298.15 K (kcal/mol): -1574.8580822821
Atomization enthalpy at 298.15 K (kcal/mol): -1583.15500628
Atomization free energy at 298.15 K (kcal/mol): -1467.8037918641