Molecule SMILES: CCC(=O)CC(=O)C#C
Rotational constants A, B, C (GHz): 2.94225, 0.94954, 0.83037
Dipole moment mu (Debye): 1.3268
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1428.0393
Zero-point vibrational energy (Hartree): 0.131634
Internal energy at 0 K (Hartree): -421.826346
Internal energy at 298.15 K (Hartree): -421.81619
Enthalpy at 298.15 K (Hartree): -421.815246
Free energy at 298.15 K (Hartree): -421.863402
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1736.6939084001
Atomization energy at 298.15 K (kcal/mol): -1745.430716207
Atomization enthalpy at 298.15 K (kcal/mol): -1754.913632215
Atomization free energy at 298.15 K (kcal/mol): -1623.806921827