Molecule SMILES: CCC(=O)CC(C)C#C
Rotational constants A, B, C (GHz): 3.96607, 0.72838, 0.67025
Dipole moment mu (Debye): 2.257
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1746.2907
Zero-point vibrational energy (Hartree): 0.178269
Internal energy at 0 K (Hartree): -387.089235
Internal energy at 298.15 K (Hartree): -387.078201
Enthalpy at 298.15 K (Hartree): -387.077257
Free energy at 298.15 K (Hartree): -387.126369
Heat capacity at 298.15 K (cal/mol K): 39.135
Atomization energy at 0 K (kcal/mol): -2037.649734836
Atomization energy at 298.15 K (kcal/mol): -2049.390428226
Atomization enthalpy at 298.15 K (kcal/mol): -2061.245328254
Atomization free energy at 298.15 K (kcal/mol): -1898.325794093