Molecule SMILES: CCC1CC1(O)C#CC
Rotational constants A, B, C (GHz): 3.60235, 0.72701, 0.68134
Dipole moment mu (Debye): 1.4236
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1786.4044
Zero-point vibrational energy (Hartree): 0.179199
Internal energy at 0 K (Hartree): -387.056738
Internal energy at 298.15 K (Hartree): -387.045736
Enthalpy at 298.15 K (Hartree): -387.044792
Free energy at 298.15 K (Hartree): -387.094281
Heat capacity at 298.15 K (cal/mol K): 38.908
Atomization energy at 0 K (kcal/mol): -2017.257574863
Atomization energy at 298.15 K (kcal/mol): -2029.018348541
Atomization enthalpy at 298.15 K (kcal/mol): -2040.873248569
Atomization free energy at 298.15 K (kcal/mol): -1878.1902853011