Molecule SMILES: C1C2CCC3CC2C1O3
Rotational constants A, B, C (GHz): 2.30483, 2.2133, 1.77842
Dipole moment mu (Debye): 1.5236
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 911.5319
Zero-point vibrational energy (Hartree): 0.187509
Internal energy at 0 K (Hartree): -387.107497
Internal energy at 298.15 K (Hartree): -387.100986
Enthalpy at 298.15 K (Hartree): -387.100041
Free energy at 298.15 K (Hartree): -387.137895
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -2049.1093041941
Atomization energy at 298.15 K (kcal/mol): -2063.6882207911
Atomization enthalpy at 298.15 K (kcal/mol): -2075.54249331
Atomization free energy at 298.15 K (kcal/mol): -1905.5584628271