Molecule SMILES: OC1CC2(CC1O2)C#C
Rotational constants A, B, C (GHz): 3.68578, 1.25158, 1.15049
Dipole moment mu (Debye): 2.0113
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1091.8665
Zero-point vibrational energy (Hartree): 0.135812
Internal energy at 0 K (Hartree): -421.767685
Internal energy at 298.15 K (Hartree): -421.760021
Enthalpy at 298.15 K (Hartree): -421.759077
Free energy at 298.15 K (Hartree): -421.799579
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1699.883602951
Atomization energy at 298.15 K (kcal/mol): -1710.1841631861
Atomization enthalpy at 298.15 K (kcal/mol): -1719.667079194
Atomization free energy at 298.15 K (kcal/mol): -1583.7574149201