Molecule SMILES: CC12CCC=CC1(C)O2
Rotational constants A, B, C (GHz): 2.38123, 1.78791, 1.20474
Dipole moment mu (Debye): 1.6559
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1108.6885
Zero-point vibrational energy (Hartree): 0.182016
Internal energy at 0 K (Hartree): -387.105147
Internal energy at 298.15 K (Hartree): -387.096297
Enthalpy at 298.15 K (Hartree): -387.095353
Free energy at 298.15 K (Hartree): -387.137965
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -2047.6346580441
Atomization energy at 298.15 K (kcal/mol): -2060.7458310901
Atomization enthalpy at 298.15 K (kcal/mol): -2072.600731118
Atomization free energy at 298.15 K (kcal/mol): -1905.6023884571