Molecule SMILES: CC(=O)C(C#C)C(=O)C
Rotational constants A, B, C (GHz): 1.86812, 1.44861, 1.08223
Dipole moment mu (Debye): 2.9413
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1209.0805
Zero-point vibrational energy (Hartree): 0.130301
Internal energy at 0 K (Hartree): -421.830072
Internal energy at 298.15 K (Hartree): -421.819558
Enthalpy at 298.15 K (Hartree): -421.818614
Free energy at 298.15 K (Hartree): -421.866968
Heat capacity at 298.15 K (cal/mol K): 36.237
Atomization energy at 0 K (kcal/mol): -1739.032006934
Atomization energy at 298.15 K (kcal/mol): -1747.5441665191
Atomization enthalpy at 298.15 K (kcal/mol): -1757.027082527
Atomization free energy at 298.15 K (kcal/mol): -1626.044618921