Molecule SMILES: C#CCCC(=O)CCO
Rotational constants A, B, C (GHz): 6.2065, 0.54173, 0.50437
Dipole moment mu (Debye): 1.2597
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 2099.7172
Zero-point vibrational energy (Hartree): 0.155062
Internal energy at 0 K (Hartree): -423.00862
Internal energy at 298.15 K (Hartree): -422.99775
Enthalpy at 298.15 K (Hartree): -422.996806
Free energy at 298.15 K (Hartree): -423.046559
Heat capacity at 298.15 K (cal/mol K): 37.24
Atomization energy at 0 K (kcal/mol): -1850.7298639521
Atomization energy at 298.15 K (kcal/mol): -1860.795735821
Atomization enthalpy at 298.15 K (kcal/mol): -1871.464643839
Atomization free energy at 298.15 K (kcal/mol): -1725.0260060541