Molecule SMILES: CC12C3CCC1C(O)C23
Rotational constants A, B, C (GHz): 2.17413, 1.77529, 1.36727
Dipole moment mu (Debye): 1.902
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1064.9153
Zero-point vibrational energy (Hartree): 0.183937
Internal energy at 0 K (Hartree): -387.07739
Internal energy at 298.15 K (Hartree): -387.06923
Enthalpy at 298.15 K (Hartree): -387.068286
Free energy at 298.15 K (Hartree): -387.109551
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -2030.216890731
Atomization energy at 298.15 K (kcal/mol): -2043.7610449871
Atomization enthalpy at 298.15 K (kcal/mol): -2055.615945015
Atomization free energy at 298.15 K (kcal/mol): -1887.7723477311