Molecule SMILES: C1CC12C(=O)CO2
Rotational constants A, B, C (GHz): 4.2823, 2.77443, 1.96983
Dipole moment mu (Debye): 1.2613
Isotropic polarizability alpha (Bohr^3): 55.68
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 655.0597
Zero-point vibrational energy (Hartree): 0.100607
Internal energy at 0 K (Hartree): -344.431636
Internal energy at 298.15 K (Hartree): -344.425383
Enthalpy at 298.15 K (Hartree): -344.424439
Free energy at 298.15 K (Hartree): -344.461754
Heat capacity at 298.15 K (cal/mol K): 23
Atomization energy at 0 K (kcal/mol): -1297.0485528201
Atomization energy at 298.15 K (kcal/mol): -1304.67906226
Atomization enthalpy at 298.15 K (kcal/mol): -1311.791249266
Atomization free energy at 298.15 K (kcal/mol): -1211.433107387