Molecule SMILES: COC1CCC1(C)C#C
Rotational constants A, B, C (GHz): 2.36184, 1.20148, 1.05475
Dipole moment mu (Debye): 1.4025
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1291.3961
Zero-point vibrational energy (Hartree): 0.179738
Internal energy at 0 K (Hartree): -387.040523
Internal energy at 298.15 K (Hartree): -387.030422
Enthalpy at 298.15 K (Hartree): -387.029478
Free energy at 298.15 K (Hartree): -387.075337
Heat capacity at 298.15 K (cal/mol K): 37.503
Atomization energy at 0 K (kcal/mol): -2007.0825164281
Atomization energy at 298.15 K (kcal/mol): -2019.408675715
Atomization enthalpy at 298.15 K (kcal/mol): -2031.263575743
Atomization free energy at 298.15 K (kcal/mol): -1866.3027548051