Molecule SMILES: CC#CC1C(C)CC1O
Rotational constants A, B, C (GHz): 2.03067, 1.2342, 0.87369
Dipole moment mu (Debye): 1.811
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1421.7138
Zero-point vibrational energy (Hartree): 0.180672
Internal energy at 0 K (Hartree): -387.063926
Internal energy at 298.15 K (Hartree): -387.053597
Enthalpy at 298.15 K (Hartree): -387.052653
Free energy at 298.15 K (Hartree): -387.100153
Heat capacity at 298.15 K (cal/mol K): 37.292
Atomization energy at 0 K (kcal/mol): -2021.768109555
Atomization energy at 298.15 K (kcal/mol): -2033.9511967901
Atomization enthalpy at 298.15 K (kcal/mol): -2045.806096818
Atomization free energy at 298.15 K (kcal/mol): -1881.8750181491