Molecule SMILES: CC(O)C1(CC#C)CO1
Rotational constants A, B, C (GHz): 2.27182, 1.29419, 1.024
Dipole moment mu (Debye): 1.3046
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1234.4653
Zero-point vibrational energy (Hartree): 0.156237
Internal energy at 0 K (Hartree): -422.972418
Internal energy at 298.15 K (Hartree): -422.962736
Enthalpy at 298.15 K (Hartree): -422.961792
Free energy at 298.15 K (Hartree): -423.007098
Heat capacity at 298.15 K (cal/mol K): 36.358
Atomization energy at 0 K (kcal/mol): -1828.0127831341
Atomization energy at 298.15 K (kcal/mol): -1838.8241356951
Atomization enthalpy at 298.15 K (kcal/mol): -1849.493043713
Atomization free energy at 298.15 K (kcal/mol): -1700.263873405