Molecule SMILES: CCCCC#CCO
Rotational constants A, B, C (GHz): 7.15137, 0.54834, 0.53206
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 2114.5684
Zero-point vibrational energy (Hartree): 0.174667
Internal energy at 0 K (Hartree): -348.976625
Internal energy at 298.15 K (Hartree): -348.966159
Enthalpy at 298.15 K (Hartree): -348.965214
Free energy at 298.15 K (Hartree): -349.014362
Heat capacity at 298.15 K (cal/mol K): 35.315
Atomization energy at 0 K (kcal/mol): -1870.8339972941
Atomization energy at 298.15 K (kcal/mol): -1882.0419355431
Atomization enthalpy at 298.15 K (kcal/mol): -1893.303839566
Atomization free energy at 298.15 K (kcal/mol): -1741.0155628831