Molecule SMILES: CC1(C)CCC2CC1O2
Rotational constants A, B, C (GHz): 2.5194, 1.54409, 1.48427
Dipole moment mu (Debye): 1.6132
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1073.2168
Zero-point vibrational energy (Hartree): 0.207346
Internal energy at 0 K (Hartree): -388.29493
Internal energy at 298.15 K (Hartree): -388.28657
Enthalpy at 298.15 K (Hartree): -388.285626
Free energy at 298.15 K (Hartree): -388.326987
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -2166.3825786771
Atomization energy at 298.15 K (kcal/mol): -2181.5783366211
Atomization enthalpy at 298.15 K (kcal/mol): -2194.619228659
Atomization free energy at 298.15 K (kcal/mol): -2010.501812969