Molecule SMILES: CC1COCC1(C)C#C
Rotational constants A, B, C (GHz): 2.22894, 1.46902, 1.18259
Dipole moment mu (Debye): 1.266
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1165.8745
Zero-point vibrational energy (Hartree): 0.181326
Internal energy at 0 K (Hartree): -387.066449
Internal energy at 298.15 K (Hartree): -387.056835
Enthalpy at 298.15 K (Hartree): -387.055891
Free energy at 298.15 K (Hartree): -387.100358
Heat capacity at 298.15 K (cal/mol K): 36.509
Atomization energy at 0 K (kcal/mol): -2023.351314762
Atomization energy at 298.15 K (kcal/mol): -2035.983070932
Atomization enthalpy at 298.15 K (kcal/mol): -2047.83797096
Atomization free energy at 298.15 K (kcal/mol): -1882.003657494