Molecule SMILES: COC1C2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.0422, 1.82412, 1.15961
Dipole moment mu (Debye): 1.187
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1111.5856
Zero-point vibrational energy (Hartree): 0.157994
Internal energy at 0 K (Hartree): -385.809933
Internal energy at 298.15 K (Hartree): -385.801095
Enthalpy at 298.15 K (Hartree): -385.800151
Free energy at 298.15 K (Hartree): -385.843329
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1862.7278360321
Atomization energy at 298.15 K (kcal/mol): -1874.069433698
Atomization enthalpy at 298.15 K (kcal/mol): -1884.738341716
Atomization free energy at 298.15 K (kcal/mol): -1734.429228419