Molecule SMILES: C#CCCC(=O)CC=O
Rotational constants A, B, C (GHz): 4.35509, 0.62025, 0.57317
Dipole moment mu (Debye): 2.1104
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1862.2135
Zero-point vibrational energy (Hartree): 0.131205
Internal energy at 0 K (Hartree): -421.820195
Internal energy at 298.15 K (Hartree): -421.810041
Enthalpy at 298.15 K (Hartree): -421.809097
Free energy at 298.15 K (Hartree): -421.857579
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1732.8341005411
Atomization energy at 298.15 K (kcal/mol): -1741.5721633661
Atomization enthalpy at 298.15 K (kcal/mol): -1751.055079374
Atomization free energy at 298.15 K (kcal/mol): -1620.15293692