Molecule SMILES: CC1OC(C)(C#C)C1=O
Rotational constants A, B, C (GHz): 2.14686, 1.40175, 1.28736
Dipole moment mu (Debye): 0.8766
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1124.367
Zero-point vibrational energy (Hartree): 0.131486
Internal energy at 0 K (Hartree): -421.795974
Internal energy at 298.15 K (Hartree): -421.78633
Enthalpy at 298.15 K (Hartree): -421.785386
Free energy at 298.15 K (Hartree): -421.830505
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -1717.6352050521
Atomization energy at 298.15 K (kcal/mol): -1726.6932974671
Atomization enthalpy at 298.15 K (kcal/mol): -1736.176213475
Atomization free energy at 298.15 K (kcal/mol): -1603.1637582541