Molecule SMILES: C1CC2(C1)C3(CC3)CO2
Rotational constants A, B, C (GHz): 2.47404, 1.58579, 1.2661
Dipole moment mu (Debye): 1.5663
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1102.8141
Zero-point vibrational energy (Hartree): 0.182651
Internal energy at 0 K (Hartree): -387.048598
Internal energy at 298.15 K (Hartree): -387.040332
Enthalpy at 298.15 K (Hartree): -387.039388
Free energy at 298.15 K (Hartree): -387.081507
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -2012.1496516031
Atomization energy at 298.15 K (kcal/mol): -2025.627289905
Atomization enthalpy at 298.15 K (kcal/mol): -2037.482189933
Atomization free energy at 298.15 K (kcal/mol): -1870.174485335