Molecule SMILES: CCC#CCCOC
Rotational constants A, B, C (GHz): 10.63352, 0.55125, 0.53363
Dipole moment mu (Debye): 1.0912
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 2112.5371
Zero-point vibrational energy (Hartree): 0.174723
Internal energy at 0 K (Hartree): -348.974837
Internal energy at 298.15 K (Hartree): -348.964467
Enthalpy at 298.15 K (Hartree): -348.963523
Free energy at 298.15 K (Hartree): -349.011886
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1869.712011202
Atomization energy at 298.15 K (kcal/mol): -1880.9801903151
Atomization enthalpy at 298.15 K (kcal/mol): -1892.242721847
Atomization free energy at 298.15 K (kcal/mol): -1739.4618505991