Molecule SMILES: CC12CC(C1)(O2)C#C
Rotational constants A, B, C (GHz): 6.09886, 1.35453, 1.3538
Dipole moment mu (Debye): 1.9095
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 960.7854
Zero-point vibrational energy (Hartree): 0.128257
Internal energy at 0 K (Hartree): -346.510242
Internal energy at 298.15 K (Hartree): -346.502673
Enthalpy at 298.15 K (Hartree): -346.501729
Free energy at 298.15 K (Hartree): -346.541593
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1578.8597071751
Atomization energy at 298.15 K (kcal/mol): -1588.3313280211
Atomization enthalpy at 298.15 K (kcal/mol): -1597.221875533
Atomization free energy at 298.15 K (kcal/mol): -1471.775923834