Molecule SMILES: COC(=O)CCCC#C
Rotational constants A, B, C (GHz): 6.96989, 0.54581, 0.51255
Dipole moment mu (Debye): 2.0957
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 2086.9154
Zero-point vibrational energy (Hartree): 0.155838
Internal energy at 0 K (Hartree): -423.031709
Internal energy at 298.15 K (Hartree): -423.020999
Enthalpy at 298.15 K (Hartree): -423.020055
Free energy at 298.15 K (Hartree): -423.069524
Heat capacity at 298.15 K (cal/mol K): 36.413
Atomization energy at 0 K (kcal/mol): -1865.218419253
Atomization energy at 298.15 K (kcal/mol): -1875.384692562
Atomization enthalpy at 298.15 K (kcal/mol): -1886.05360058
Atomization free energy at 298.15 K (kcal/mol): -1739.436750239