Molecule SMILES: C1CC1C12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.6556, 1.3014, 1.20788
Dipole moment mu (Debye): 1.5033
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1127.7759
Zero-point vibrational energy (Hartree): 0.184566
Internal energy at 0 K (Hartree): -387.063529
Internal energy at 298.15 K (Hartree): -387.055891
Enthalpy at 298.15 K (Hartree): -387.054947
Free energy at 298.15 K (Hartree): -387.09563
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -2021.5189884821
Atomization energy at 298.15 K (kcal/mol): -2035.3907024361
Atomization enthalpy at 298.15 K (kcal/mol): -2047.245602464
Atomization free energy at 298.15 K (kcal/mol): -1879.0367949421