Molecule SMILES: CCCCOCC#C
Rotational constants A, B, C (GHz): 10.24112, 0.59805, 0.57513
Dipole moment mu (Debye): 1.2983
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1934.4233
Zero-point vibrational energy (Hartree): 0.173861
Internal energy at 0 K (Hartree): -348.962821
Internal energy at 298.15 K (Hartree): -348.952704
Enthalpy at 298.15 K (Hartree): -348.95176
Free energy at 298.15 K (Hartree): -348.998729
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -1862.1718630581
Atomization energy at 298.15 K (kcal/mol): -1873.598801948
Atomization enthalpy at 298.15 K (kcal/mol): -1884.86133348
Atomization free energy at 298.15 K (kcal/mol): -1731.2057146861