Molecule SMILES: CC12CC1(COC2)C#C
Rotational constants A, B, C (GHz): 2.51136, 1.57313, 1.18831
Dipole moment mu (Debye): 1.2521
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1096.8873
Zero-point vibrational energy (Hartree): 0.158613
Internal energy at 0 K (Hartree): -385.85706
Internal energy at 298.15 K (Hartree): -385.848464
Enthalpy at 298.15 K (Hartree): -385.84752
Free energy at 298.15 K (Hartree): -385.889746
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1892.300452675
Atomization energy at 298.15 K (kcal/mol): -1903.793907519
Atomization enthalpy at 298.15 K (kcal/mol): -1914.462815537
Atomization free energy at 298.15 K (kcal/mol): -1763.5563136721