Molecule SMILES: CC12CC(C)(C#C)C1O2
Rotational constants A, B, C (GHz): 3.14729, 1.26379, 1.08376
Dipole moment mu (Debye): 2.2078
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1188.5874
Zero-point vibrational energy (Hartree): 0.155921
Internal energy at 0 K (Hartree): -385.828559
Internal energy at 298.15 K (Hartree): -385.819324
Enthalpy at 298.15 K (Hartree): -385.81838
Free energy at 298.15 K (Hartree): -385.861913
Heat capacity at 298.15 K (cal/mol K): 35.53
Atomization energy at 0 K (kcal/mol): -1874.415818666
Atomization energy at 298.15 K (kcal/mol): -1885.5082952591
Atomization enthalpy at 298.15 K (kcal/mol): -1896.177203277
Atomization free energy at 298.15 K (kcal/mol): -1746.0908556751