Molecule SMILES: CC#CCCCOC
Rotational constants A, B, C (GHz): 10.59022, 0.54689, 0.52859
Dipole moment mu (Debye): 0.8717
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 2108.6408
Zero-point vibrational energy (Hartree): 0.174012
Internal energy at 0 K (Hartree): -348.97484
Internal energy at 298.15 K (Hartree): -348.964143
Enthalpy at 298.15 K (Hartree): -348.963199
Free energy at 298.15 K (Hartree): -349.013086
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -1869.713893729
Atomization energy at 298.15 K (kcal/mol): -1880.776877399
Atomization enthalpy at 298.15 K (kcal/mol): -1892.039408931
Atomization free energy at 298.15 K (kcal/mol): -1740.214861399