Molecule SMILES: CC12CC(O1)C2(C)C#C
Rotational constants A, B, C (GHz): 2.4087, 1.47328, 1.41077
Dipole moment mu (Debye): 1.2886
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1068.1736
Zero-point vibrational energy (Hartree): 0.156064
Internal energy at 0 K (Hartree): -385.799318
Internal energy at 298.15 K (Hartree): -385.790305
Enthalpy at 298.15 K (Hartree): -385.789361
Free energy at 298.15 K (Hartree): -385.832267
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1856.0668279971
Atomization energy at 298.15 K (kcal/mol): -1867.298611588
Atomization enthalpy at 298.15 K (kcal/mol): -1877.967519606
Atomization free energy at 298.15 K (kcal/mol): -1727.487723861