Molecule SMILES: CC1CC(C)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.61048, 1.30117, 0.97809
Dipole moment mu (Debye): 1.8167
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1307.7633
Zero-point vibrational energy (Hartree): 0.205551
Internal energy at 0 K (Hartree): -388.298262
Internal energy at 298.15 K (Hartree): -388.288971
Enthalpy at 298.15 K (Hartree): -388.288027
Free energy at 298.15 K (Hartree): -388.332339
Heat capacity at 298.15 K (cal/mol K): 36.023
Atomization energy at 0 K (kcal/mol): -2168.4734386651
Atomization energy at 298.15 K (kcal/mol): -2183.0849857301
Atomization enthalpy at 298.15 K (kcal/mol): -2196.125877768
Atomization free energy at 298.15 K (kcal/mol): -2013.8602411371