Molecule SMILES: CC12CC3CC3C1(C)O2
Rotational constants A, B, C (GHz): 2.39742, 1.79241, 1.33697
Dipole moment mu (Debye): 1.6835
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1060.3956
Zero-point vibrational energy (Hartree): 0.182143
Internal energy at 0 K (Hartree): -387.090786
Internal energy at 298.15 K (Hartree): -387.082261
Enthalpy at 298.15 K (Hartree): -387.081317
Free energy at 298.15 K (Hartree): -387.123201
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -2038.623001295
Atomization energy at 298.15 K (kcal/mol): -2051.9381147661
Atomization enthalpy at 298.15 K (kcal/mol): -2063.793014794
Atomization free energy at 298.15 K (kcal/mol): -1896.3378455811