Molecule SMILES: CC1OCC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.16591, 1.71919, 1.40342
Dipole moment mu (Debye): 1.7927
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1042.0124
Zero-point vibrational energy (Hartree): 0.159017
Internal energy at 0 K (Hartree): -385.852406
Internal energy at 298.15 K (Hartree): -385.844007
Enthalpy at 298.15 K (Hartree): -385.843063
Free energy at 298.15 K (Hartree): -385.885037
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1889.380025789
Atomization energy at 298.15 K (kcal/mol): -1900.997099906
Atomization enthalpy at 298.15 K (kcal/mol): -1911.666007924
Atomization free energy at 298.15 K (kcal/mol): -1760.601373791