Molecule SMILES: CC#CCCC(O)CO
Rotational constants A, B, C (GHz): 5.72514, 0.48987, 0.46783
Dipole moment mu (Debye): 2.3575
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 2335.9123
Zero-point vibrational energy (Hartree): 0.179654
Internal energy at 0 K (Hartree): -424.201216
Internal energy at 298.15 K (Hartree): -424.189883
Enthalpy at 298.15 K (Hartree): -424.188938
Free energy at 298.15 K (Hartree): -424.240251
Heat capacity at 298.15 K (cal/mol K): 39.067
Atomization energy at 0 K (kcal/mol): -1971.2429674021
Atomization energy at 298.15 K (kcal/mol): -1982.7954080921
Atomization enthalpy at 298.15 K (kcal/mol): -1994.6496806111
Atomization free energy at 298.15 K (kcal/mol): -1832.8558975961