Molecule SMILES: CC12CC1C1(CO1)CO2
Rotational constants A, B, C (GHz): 3.44161, 1.30285, 1.19212
Dipole moment mu (Debye): 1.5909
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1112.2667
Zero-point vibrational energy (Hartree): 0.158721
Internal energy at 0 K (Hartree): -422.995196
Internal energy at 298.15 K (Hartree): -422.987128
Enthalpy at 298.15 K (Hartree): -422.986184
Free energy at 298.15 K (Hartree): -423.027557
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1842.3061831361
Atomization energy at 298.15 K (kcal/mol): -1854.1303352231
Atomization enthalpy at 298.15 K (kcal/mol): -1864.799243241
Atomization free energy at 298.15 K (kcal/mol): -1713.1020800361