Molecule SMILES: CC(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.88161, 1.79777, 1.3867
Dipole moment mu (Debye): 1.5154
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 968.6914
Zero-point vibrational energy (Hartree): 0.152372
Internal energy at 0 K (Hartree): -347.75377
Internal energy at 298.15 K (Hartree): -347.745225
Enthalpy at 298.15 K (Hartree): -347.744281
Free energy at 298.15 K (Hartree): -347.786955
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1731.333099013
Atomization energy at 298.15 K (kcal/mol): -1741.9693765631
Atomization enthalpy at 298.15 K (kcal/mol): -1752.045916085
Atomization free energy at 298.15 K (kcal/mol): -1612.029205406