Molecule SMILES: CC1(CCO1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.54992, 1.32139, 1.22683
Dipole moment mu (Debye): 1.733
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1117.5322
Zero-point vibrational energy (Hartree): 0.132687
Internal energy at 0 K (Hartree): -421.786065
Internal energy at 298.15 K (Hartree): -421.776704
Enthalpy at 298.15 K (Hartree): -421.77576
Free energy at 298.15 K (Hartree): -421.821018
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1711.4172183711
Atomization energy at 298.15 K (kcal/mol): -1720.652895833
Atomization enthalpy at 298.15 K (kcal/mol): -1730.135811841
Atomization free energy at 298.15 K (kcal/mol): -1597.210580371