Molecule SMILES: CC12C3CC1(O)C(=O)C23
Rotational constants A, B, C (GHz): 2.23159, 1.72272, 1.62627
Dipole moment mu (Debye): 3.0026
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 962.2326
Zero-point vibrational energy (Hartree): 0.135181
Internal energy at 0 K (Hartree): -421.804275
Internal energy at 298.15 K (Hartree): -421.796257
Enthalpy at 298.15 K (Hartree): -421.795313
Free energy at 298.15 K (Hartree): -421.836507
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1722.8441572611
Atomization energy at 298.15 K (kcal/mol): -1732.9225793101
Atomization enthalpy at 298.15 K (kcal/mol): -1742.4054953181
Atomization free energy at 298.15 K (kcal/mol): -1606.930067272