Molecule SMILES: CC12CC1C1CC1(C)O2
Rotational constants A, B, C (GHz): 2.93922, 1.44707, 1.35934
Dipole moment mu (Debye): 1.0568
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1089.3532
Zero-point vibrational energy (Hartree): 0.181867
Internal energy at 0 K (Hartree): -387.077932
Internal energy at 298.15 K (Hartree): -387.069482
Enthalpy at 298.15 K (Hartree): -387.068538
Free energy at 298.15 K (Hartree): -387.110244
Heat capacity at 298.15 K (cal/mol K): 34.124
Atomization energy at 0 K (kcal/mol): -2030.557000609
Atomization energy at 298.15 K (kcal/mol): -2043.9191772551
Atomization enthalpy at 298.15 K (kcal/mol): -2055.774077283
Atomization free energy at 298.15 K (kcal/mol): -1888.2072114681