Molecule SMILES: C(CC#CCC=O)C=O
Rotational constants A, B, C (GHz): 8.17486, 0.41165, 0.40817
Dipole moment mu (Debye): 0.255
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 2517.4204
Zero-point vibrational energy (Hartree): 0.131487
Internal energy at 0 K (Hartree): -421.81587
Internal energy at 298.15 K (Hartree): -421.805348
Enthalpy at 298.15 K (Hartree): -421.804404
Free energy at 298.15 K (Hartree): -421.855433
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -1730.1201241161
Atomization energy at 298.15 K (kcal/mol): -1738.627263629
Atomization enthalpy at 298.15 K (kcal/mol): -1748.110179637
Atomization free energy at 298.15 K (kcal/mol): -1618.806302606