Molecule SMILES: CC(CC=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.79853, 0.82194, 0.72337
Dipole moment mu (Debye): 3.6685
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1511.2374
Zero-point vibrational energy (Hartree): 0.131144
Internal energy at 0 K (Hartree): -421.815354
Internal energy at 298.15 K (Hartree): -421.805131
Enthalpy at 298.15 K (Hartree): -421.804187
Free energy at 298.15 K (Hartree): -421.852164
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -1729.7963294721
Atomization energy at 298.15 K (kcal/mol): -1738.4910941761
Atomization enthalpy at 298.15 K (kcal/mol): -1747.9740101841
Atomization free energy at 298.15 K (kcal/mol): -1616.754975685