Molecule SMILES: C1CC11CC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.79818, 1.19795, 1.09531
Dipole moment mu (Debye): 1.4008
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1163.6491
Zero-point vibrational energy (Hartree): 0.159026
Internal energy at 0 K (Hartree): -422.991864
Internal energy at 298.15 K (Hartree): -422.983912
Enthalpy at 298.15 K (Hartree): -422.982968
Free energy at 298.15 K (Hartree): -423.024845
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1840.2153231481
Atomization energy at 298.15 K (kcal/mol): -1852.1122662791
Atomization enthalpy at 298.15 K (kcal/mol): -1862.7811742971
Atomization free energy at 298.15 K (kcal/mol): -1711.4002756281