Molecule SMILES: CCC12CC3C(O1)C3O2
Rotational constants A, B, C (GHz): 3.59211, 1.48406, 1.42355
Dipole moment mu (Debye): 1.4282
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1003.6006
Zero-point vibrational energy (Hartree): 0.160542
Internal energy at 0 K (Hartree): -423.025913
Internal energy at 298.15 K (Hartree): -423.018597
Enthalpy at 298.15 K (Hartree): -423.017653
Free energy at 298.15 K (Hartree): -423.057614
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1861.5813770891
Atomization energy at 298.15 K (kcal/mol): -1873.8774159441
Atomization enthalpy at 298.15 K (kcal/mol): -1884.546323962
Atomization free energy at 298.15 K (kcal/mol): -1731.9631180491