Molecule SMILES: CC1(C)CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.71999, 1.28972, 1.17095
Dipole moment mu (Debye): 3.2859
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1163.167
Zero-point vibrational energy (Hartree): 0.156437
Internal energy at 0 K (Hartree): -423.016568
Internal energy at 298.15 K (Hartree): -423.007264
Enthalpy at 298.15 K (Hartree): -423.00632
Free energy at 298.15 K (Hartree): -423.05065
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -1855.7173054841
Atomization energy at 298.15 K (kcal/mol): -1866.7658564471
Atomization enthalpy at 298.15 K (kcal/mol): -1877.4347644651
Atomization free energy at 298.15 K (kcal/mol): -1727.5931453731