Molecule SMILES: CC1(C)CC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.1911, 1.21832, 1.16867
Dipole moment mu (Debye): 1.6381
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1181.519
Zero-point vibrational energy (Hartree): 0.18099
Internal energy at 0 K (Hartree): -424.221647
Internal energy at 298.15 K (Hartree): -424.212584
Enthalpy at 298.15 K (Hartree): -424.21164
Free energy at 298.15 K (Hartree): -424.255162
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1984.0636037811
Atomization energy at 298.15 K (kcal/mol): -1997.0404899011
Atomization enthalpy at 298.15 K (kcal/mol): -2008.895389929
Atomization free energy at 298.15 K (kcal/mol): -1842.2126842951