Molecule SMILES: CC#CC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 4.136, 0.79759, 0.67145
Dipole moment mu (Debye): 4.2058
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.1273
HOMO-LUMO gap (Hartree): 0.1202
Electronic spatial extent r2 (Bohr^2): 1577.1253
Zero-point vibrational energy (Hartree): 0.084264
Internal energy at 0 K (Hartree): -456.551084
Internal energy at 298.15 K (Hartree): -456.54107
Enthalpy at 298.15 K (Hartree): -456.540126
Free energy at 298.15 K (Hartree): -456.589877
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1427.9739131071
Atomization energy at 298.15 K (kcal/mol): -1433.244988707
Atomization enthalpy at 298.15 K (kcal/mol): -1440.355920695
Atomization free energy at 298.15 K (kcal/mol): -1342.662809539