Molecule SMILES: CC12CC(O)(C#C)C1O2
Rotational constants A, B, C (GHz): 3.30579, 1.25536, 1.09177
Dipole moment mu (Debye): 1.6734
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1147.8942
Zero-point vibrational energy (Hartree): 0.132082
Internal energy at 0 K (Hartree): -421.751941
Internal energy at 298.15 K (Hartree): -421.742903
Enthalpy at 298.15 K (Hartree): -421.741959
Free energy at 298.15 K (Hartree): -421.785213
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1690.0041012551
Atomization energy at 298.15 K (kcal/mol): -1699.442464124
Atomization enthalpy at 298.15 K (kcal/mol): -1708.9253801321
Atomization free energy at 298.15 K (kcal/mol): -1574.742620626