Molecule SMILES: CC#CC(C#CC)O
Rotational constants A, B, C (GHz): 3.08647, 0.94689, 0.75448
Dipole moment mu (Debye): 2.1773
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1516.462
Zero-point vibrational energy (Hartree): 0.126764
Internal energy at 0 K (Hartree): -346.546138
Internal energy at 298.15 K (Hartree): -346.535816
Enthalpy at 298.15 K (Hartree): -346.534872
Free energy at 298.15 K (Hartree): -346.584043
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1601.384770239
Atomization energy at 298.15 K (kcal/mol): -1609.1288588081
Atomization enthalpy at 298.15 K (kcal/mol): -1618.01940632
Atomization free energy at 298.15 K (kcal/mol): -1498.4136808841