Molecule SMILES: CC(O)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.53458, 1.93942, 1.54679
Dipole moment mu (Debye): 1.677
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 902.6967
Zero-point vibrational energy (Hartree): 0.126851
Internal energy at 0 K (Hartree): -383.675448
Internal energy at 298.15 K (Hartree): -383.666711
Enthalpy at 298.15 K (Hartree): -383.665767
Free energy at 298.15 K (Hartree): -383.708315
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1545.8521062661
Atomization energy at 298.15 K (kcal/mol): -1554.590169091
Atomization enthalpy at 298.15 K (kcal/mol): -1563.480716603
Atomization free energy at 298.15 K (kcal/mol): -1439.463602897