Molecule SMILES: CC1=CC2(O)C3CC1C23
Rotational constants A, B, C (GHz): 2.96546, 1.60551, 1.22492
Dipole moment mu (Debye): 1.3918
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1060.3042
Zero-point vibrational energy (Hartree): 0.159439
Internal energy at 0 K (Hartree): -385.861672
Internal energy at 298.15 K (Hartree): -385.853884
Enthalpy at 298.15 K (Hartree): -385.85294
Free energy at 298.15 K (Hartree): -385.89334
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1895.194524183
Atomization energy at 298.15 K (kcal/mol): -1907.195006299
Atomization enthalpy at 298.15 K (kcal/mol): -1917.863914317
Atomization free energy at 298.15 K (kcal/mol): -1765.8115810181