Molecule SMILES: CC1CC2(C)CC1O2
Rotational constants A, B, C (GHz): 3.86311, 1.77079, 1.60724
Dipole moment mu (Debye): 1.5867
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 914.9159
Zero-point vibrational energy (Hartree): 0.177695
Internal energy at 0 K (Hartree): -349.001683
Internal energy at 298.15 K (Hartree): -348.994126
Enthalpy at 298.15 K (Hartree): -348.993182
Free energy at 298.15 K (Hartree): -349.032866
Heat capacity at 298.15 K (cal/mol K): 30.35
Atomization energy at 0 K (kcal/mol): -1886.5581178161
Atomization energy at 298.15 K (kcal/mol): -1899.5914797461
Atomization enthalpy at 298.15 K (kcal/mol): -1910.854011278
Atomization free energy at 298.15 K (kcal/mol): -1752.6269894191