Molecule SMILES: CC1CCC1C(O)C#C
Rotational constants A, B, C (GHz): 2.66708, 1.16319, 0.89572
Dipole moment mu (Debye): 1.362
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1348.2141
Zero-point vibrational energy (Hartree): 0.180568
Internal energy at 0 K (Hartree): -387.042179
Internal energy at 298.15 K (Hartree): -387.032235
Enthalpy at 298.15 K (Hartree): -387.03129
Free energy at 298.15 K (Hartree): -387.076977
Heat capacity at 298.15 K (cal/mol K): 37.285
Atomization energy at 0 K (kcal/mol): -2008.121671332
Atomization energy at 298.15 K (kcal/mol): -2020.5463495321
Atomization enthalpy at 298.15 K (kcal/mol): -2032.400622051
Atomization free energy at 298.15 K (kcal/mol): -1867.3318695651