Molecule SMILES: OC1CC23CC12OCO3
Rotational constants A, B, C (GHz): 3.38605, 1.50494, 1.36141
Dipole moment mu (Debye): 1.4235
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 975.7885
Zero-point vibrational energy (Hartree): 0.135701
Internal energy at 0 K (Hartree): -458.892031
Internal energy at 298.15 K (Hartree): -458.884447
Enthalpy at 298.15 K (Hartree): -458.883503
Free energy at 298.15 K (Hartree): -458.923905
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1641.2359843021
Atomization energy at 298.15 K (kcal/mol): -1651.5861177481
Atomization enthalpy at 298.15 K (kcal/mol): -1661.069033756
Atomization free energy at 298.15 K (kcal/mol): -1524.8412224191