Molecule SMILES: CC1(CCC(O)C1)C#C
Rotational constants A, B, C (GHz): 2.74975, 1.22249, 1.0981
Dipole moment mu (Debye): 1.3069
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1217.1782
Zero-point vibrational energy (Hartree): 0.181622
Internal energy at 0 K (Hartree): -387.073634
Internal energy at 298.15 K (Hartree): -387.064192
Enthalpy at 298.15 K (Hartree): -387.063247
Free energy at 298.15 K (Hartree): -387.108007
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -2027.8599669271
Atomization energy at 298.15 K (kcal/mol): -2040.5996546451
Atomization enthalpy at 298.15 K (kcal/mol): -2052.453927164
Atomization free energy at 298.15 K (kcal/mol): -1886.803473835