Molecule SMILES: OC1CC23CC(CC12)O3
Rotational constants A, B, C (GHz): 3.50057, 1.43983, 1.25215
Dipole moment mu (Debye): 0.436
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1040.9747
Zero-point vibrational energy (Hartree): 0.160574
Internal energy at 0 K (Hartree): -422.970834
Internal energy at 298.15 K (Hartree): -422.963619
Enthalpy at 298.15 K (Hartree): -422.962675
Free energy at 298.15 K (Hartree): -423.002048
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1827.0188088781
Atomization energy at 298.15 K (kcal/mol): -1839.378226142
Atomization enthalpy at 298.15 K (kcal/mol): -1850.04713416
Atomization free energy at 298.15 K (kcal/mol): -1697.094952955