Molecule SMILES: CCC1CC11C2CC1O2
Rotational constants A, B, C (GHz): 4.06385, 0.99577, 0.91718
Dipole moment mu (Debye): 2.0318
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1365.2405
Zero-point vibrational energy (Hartree): 0.181656
Internal energy at 0 K (Hartree): -386.999712
Internal energy at 298.15 K (Hartree): -386.991138
Enthalpy at 298.15 K (Hartree): -386.990194
Free energy at 298.15 K (Hartree): -387.033079
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1981.4732466291
Atomization energy at 298.15 K (kcal/mol): -1994.7576121591
Atomization enthalpy at 298.15 K (kcal/mol): -2006.612512187
Atomization free energy at 298.15 K (kcal/mol): -1839.7854794831