Molecule SMILES: OC(C=O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.43627, 1.2615, 0.97815
Dipole moment mu (Debye): 2.0026
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1201.6893
Zero-point vibrational energy (Hartree): 0.107521
Internal energy at 0 K (Hartree): -420.551118
Internal energy at 298.15 K (Hartree): -420.541415
Enthalpy at 298.15 K (Hartree): -420.540471
Free energy at 298.15 K (Hartree): -420.585962
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -1564.328481262
Atomization energy at 298.15 K (kcal/mol): -1571.572445158
Atomization enthalpy at 298.15 K (kcal/mol): -1579.869369156
Atomization free energy at 298.15 K (kcal/mol): -1463.424406553