Molecule SMILES: CC12CC3CC1(CO2)C3
Rotational constants A, B, C (GHz): 2.58591, 1.91333, 1.59506
Dipole moment mu (Debye): 1.6918
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 958.3651
Zero-point vibrational energy (Hartree): 0.184445
Internal energy at 0 K (Hartree): -387.030162
Internal energy at 298.15 K (Hartree): -387.022898
Enthalpy at 298.15 K (Hartree): -387.021954
Free energy at 298.15 K (Hartree): -387.061128
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -2000.5808956791
Atomization energy at 298.15 K (kcal/mol): -2014.6872979991
Atomization enthalpy at 298.15 K (kcal/mol): -2026.542198027
Atomization free energy at 298.15 K (kcal/mol): -1857.3864794241