Molecule SMILES: CC1CC(O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.74485, 1.32111, 1.01438
Dipole moment mu (Debye): 2.1889
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1236.5837
Zero-point vibrational energy (Hartree): 0.182701
Internal energy at 0 K (Hartree): -424.225942
Internal energy at 298.15 K (Hartree): -424.217206
Enthalpy at 298.15 K (Hartree): -424.216262
Free energy at 298.15 K (Hartree): -424.259299
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -1986.758754936
Atomization energy at 298.15 K (kcal/mol): -1999.940836499
Atomization enthalpy at 298.15 K (kcal/mol): -2011.795736527
Atomization free energy at 298.15 K (kcal/mol): -1844.808689028