Molecule SMILES: CC1CC2(CO2)C11CO1
Rotational constants A, B, C (GHz): 2.46655, 1.56452, 1.14324
Dipole moment mu (Debye): 1.7268
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1124.0161
Zero-point vibrational energy (Hartree): 0.157587
Internal energy at 0 K (Hartree): -422.974261
Internal energy at 298.15 K (Hartree): -422.965713
Enthalpy at 298.15 K (Hartree): -422.964768
Free energy at 298.15 K (Hartree): -423.007384
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1829.1692822211
Atomization energy at 298.15 K (kcal/mol): -1840.6922299881
Atomization enthalpy at 298.15 K (kcal/mol): -1851.360510497
Atomization free energy at 298.15 K (kcal/mol): -1700.4433409791