Molecule SMILES: CC(O)C1CC1C#C
Rotational constants A, B, C (GHz): 3.07502, 1.48424, 1.1801
Dipole moment mu (Debye): 2.1261
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1070.8313
Zero-point vibrational energy (Hartree): 0.151211
Internal energy at 0 K (Hartree): -347.757045
Internal energy at 298.15 K (Hartree): -347.747998
Enthalpy at 298.15 K (Hartree): -347.747053
Free energy at 298.15 K (Hartree): -347.790613
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1733.388190988
Atomization energy at 298.15 K (kcal/mol): -1743.70945902
Atomization enthalpy at 298.15 K (kcal/mol): -1753.785371033
Atomization free energy at 298.15 K (kcal/mol): -1614.324633328