Molecule SMILES: CC12CC1C=CC2CO
Rotational constants A, B, C (GHz): 2.50954, 1.38665, 1.0791
Dipole moment mu (Debye): 1.4088
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1201.624
Zero-point vibrational energy (Hartree): 0.182651
Internal energy at 0 K (Hartree): -387.08528
Internal energy at 298.15 K (Hartree): -387.076362
Enthalpy at 298.15 K (Hartree): -387.075418
Free energy at 298.15 K (Hartree): -387.118546
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -2035.1679367411
Atomization energy at 298.15 K (kcal/mol): -2048.2364391751
Atomization enthalpy at 298.15 K (kcal/mol): -2060.091339203
Atomization free energy at 298.15 K (kcal/mol): -1893.4167911861