Molecule SMILES: C#CCCC(=O)C=O
Rotational constants A, B, C (GHz): 4.56601, 0.98274, 0.81665
Dipole moment mu (Debye): 0.319
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1295.8621
Zero-point vibrational energy (Hartree): 0.103122
Internal energy at 0 K (Hartree): -382.525251
Internal energy at 298.15 K (Hartree): -382.516476
Enthalpy at 298.15 K (Hartree): -382.515532
Free energy at 298.15 K (Hartree): -382.559815
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1451.9447569071
Atomization energy at 298.15 K (kcal/mol): -1458.881868902
Atomization enthalpy at 298.15 K (kcal/mol): -1466.586424404
Atomization free energy at 298.15 K (kcal/mol): -1359.992098083