Molecule SMILES: CC(C)C#CCOC
Rotational constants A, B, C (GHz): 5.4715, 0.69725, 0.65706
Dipole moment mu (Debye): 0.8781
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1794.5699
Zero-point vibrational energy (Hartree): 0.174002
Internal energy at 0 K (Hartree): -348.970049
Internal energy at 298.15 K (Hartree): -348.959624
Enthalpy at 298.15 K (Hartree): -348.958679
Free energy at 298.15 K (Hartree): -349.007951
Heat capacity at 298.15 K (cal/mol K): 35.372
Atomization energy at 0 K (kcal/mol): -1866.7074981101
Atomization energy at 298.15 K (kcal/mol): -1877.941164228
Atomization enthalpy at 298.15 K (kcal/mol): -1889.203068251
Atomization free energy at 298.15 K (kcal/mol): -1736.992602684