Molecule SMILES: CC1(O)C(O)CC1C#C
Rotational constants A, B, C (GHz): 2.50885, 1.2609, 1.09489
Dipole moment mu (Debye): 1.68
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1190.031
Zero-point vibrational energy (Hartree): 0.155667
Internal energy at 0 K (Hartree): -422.981806
Internal energy at 298.15 K (Hartree): -422.971853
Enthalpy at 298.15 K (Hartree): -422.970909
Free energy at 298.15 K (Hartree): -423.015934
Heat capacity at 298.15 K (cal/mol K): 37.649
Atomization energy at 0 K (kcal/mol): -1833.9038376261
Atomization energy at 298.15 K (kcal/mol): -1844.545135248
Atomization enthalpy at 298.15 K (kcal/mol): -1855.214043266
Atomization free energy at 298.15 K (kcal/mol): -1705.8085429291