Molecule SMILES: O=C1CC2(CO2)C11CC1
Rotational constants A, B, C (GHz): 2.49655, 1.63113, 1.16059
Dipole moment mu (Debye): 2.3934
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1066.6782
Zero-point vibrational energy (Hartree): 0.134221
Internal energy at 0 K (Hartree): -421.797109
Internal energy at 298.15 K (Hartree): -421.789023
Enthalpy at 298.15 K (Hartree): -421.788079
Free energy at 298.15 K (Hartree): -421.829969
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1718.347427767
Atomization energy at 298.15 K (kcal/mol): -1728.3831792041
Atomization enthalpy at 298.15 K (kcal/mol): -1737.866095212
Atomization free energy at 298.15 K (kcal/mol): -1602.8274134301