Molecule SMILES: CCC(=O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.27917, 1.18768, 0.85871
Dipole moment mu (Debye): 2.4099
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1367.428
Zero-point vibrational energy (Hartree): 0.13065
Internal energy at 0 K (Hartree): -384.633881
Internal energy at 298.15 K (Hartree): -384.623451
Enthalpy at 298.15 K (Hartree): -384.622506
Free energy at 298.15 K (Hartree): -384.670429
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -1752.596241478
Atomization energy at 298.15 K (kcal/mol): -1761.161739328
Atomization enthalpy at 298.15 K (kcal/mol): -1770.644027827
Atomization free energy at 298.15 K (kcal/mol): -1639.646504005