Molecule SMILES: OC1C2CC(O)(C#C)C12
Rotational constants A, B, C (GHz): 2.32309, 1.76755, 1.22895
Dipole moment mu (Debye): 1.0665
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1029.6932
Zero-point vibrational energy (Hartree): 0.133547
Internal energy at 0 K (Hartree): -421.747322
Internal energy at 298.15 K (Hartree): -421.738573
Enthalpy at 298.15 K (Hartree): -421.737629
Free energy at 298.15 K (Hartree): -421.780154
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1687.1056371841
Atomization energy at 298.15 K (kcal/mol): -1696.725350154
Atomization enthalpy at 298.15 K (kcal/mol): -1706.2082661621
Atomization free energy at 298.15 K (kcal/mol): -1571.568052595