Molecule SMILES: CC1CC(=O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.81839, 1.33649, 0.99974
Dipole moment mu (Debye): 3.6923
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1213.7105
Zero-point vibrational energy (Hartree): 0.158615
Internal energy at 0 K (Hartree): -423.042176
Internal energy at 298.15 K (Hartree): -423.033716
Enthalpy at 298.15 K (Hartree): -423.032772
Free energy at 298.15 K (Hartree): -423.075331
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1871.7865559561
Atomization energy at 298.15 K (kcal/mol): -1883.3647245151
Atomization enthalpy at 298.15 K (kcal/mol): -1894.0336325331
Atomization free energy at 298.15 K (kcal/mol): -1743.080695002