Molecule SMILES: CC1(CC2(C1)CO2)C
Rotational constants A, B, C (GHz): 4.18886, 1.412, 1.30587
Dipole moment mu (Debye): 1.8792
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1034.5627
Zero-point vibrational energy (Hartree): 0.175351
Internal energy at 0 K (Hartree): -348.982853
Internal energy at 298.15 K (Hartree): -348.974511
Enthalpy at 298.15 K (Hartree): -348.973567
Free energy at 298.15 K (Hartree): -349.015216
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1874.742123346
Atomization energy at 298.15 K (kcal/mol): -1887.2828907111
Atomization enthalpy at 298.15 K (kcal/mol): -1898.545422243
Atomization free energy at 298.15 K (kcal/mol): -1741.5514555691