Molecule SMILES: CC(C)(C#CC1CC1)O
Rotational constants A, B, C (GHz): 3.61813, 0.68671, 0.68399
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1798.1487
Zero-point vibrational energy (Hartree): 0.179554
Internal energy at 0 K (Hartree): -387.05622
Internal energy at 298.15 K (Hartree): -387.045609
Enthalpy at 298.15 K (Hartree): -387.044664
Free energy at 298.15 K (Hartree): -387.092854
Heat capacity at 298.15 K (cal/mol K): 38.81
Atomization energy at 0 K (kcal/mol): -2016.932525201
Atomization energy at 298.15 K (kcal/mol): -2028.938654898
Atomization enthalpy at 298.15 K (kcal/mol): -2040.792927417
Atomization free energy at 298.15 K (kcal/mol): -1877.294829958