Molecule SMILES: CC#CCC(=O)C=O
Rotational constants A, B, C (GHz): 6.47079, 0.86315, 0.76872
Dipole moment mu (Debye): 1.1433
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1411.1335
Zero-point vibrational energy (Hartree): 0.102862
Internal energy at 0 K (Hartree): -382.533419
Internal energy at 298.15 K (Hartree): -382.524119
Enthalpy at 298.15 K (Hartree): -382.523175
Free energy at 298.15 K (Hartree): -382.569799
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1457.070250419
Atomization energy at 298.15 K (kcal/mol): -1463.677920189
Atomization enthalpy at 298.15 K (kcal/mol): -1471.382475691
Atomization free energy at 298.15 K (kcal/mol): -1366.257147939