Molecule SMILES: CC1(COCCO1)C#C
Rotational constants A, B, C (GHz): 2.3147, 1.48319, 1.37035
Dipole moment mu (Debye): 0.2597
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1079.7202
Zero-point vibrational energy (Hartree): 0.158308
Internal energy at 0 K (Hartree): -422.988613
Internal energy at 298.15 K (Hartree): -422.979897
Enthalpy at 298.15 K (Hartree): -422.978953
Free energy at 298.15 K (Hartree): -423.021413
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -1838.1752913891
Atomization energy at 298.15 K (kcal/mol): -1849.592817644
Atomization enthalpy at 298.15 K (kcal/mol): -1860.261725662
Atomization free energy at 298.15 K (kcal/mol): -1709.24666474