Molecule SMILES: CCCC(=O)CCC#C
Rotational constants A, B, C (GHz): 5.98952, 0.54422, 0.50659
Dipole moment mu (Debye): 2.306
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 2176.4147
Zero-point vibrational energy (Hartree): 0.178451
Internal energy at 0 K (Hartree): -387.088724
Internal energy at 298.15 K (Hartree): -387.077611
Enthalpy at 298.15 K (Hartree): -387.076666
Free energy at 298.15 K (Hartree): -387.127024
Heat capacity at 298.15 K (cal/mol K): 38.538
Atomization energy at 0 K (kcal/mol): -2037.3290777371
Atomization energy at 298.15 K (kcal/mol): -2049.020197916
Atomization enthalpy at 298.15 K (kcal/mol): -2060.874470435
Atomization free energy at 298.15 K (kcal/mol): -1898.7368124881