Molecule SMILES: OCC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.42315, 1.59754, 1.52937
Dipole moment mu (Debye): 1.7198
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 901.0584
Zero-point vibrational energy (Hartree): 0.155087
Internal energy at 0 K (Hartree): -347.746848
Internal energy at 298.15 K (Hartree): -347.739836
Enthalpy at 298.15 K (Hartree): -347.738892
Free energy at 298.15 K (Hartree): -347.778012
Heat capacity at 298.15 K (cal/mol K): 27.717
Atomization energy at 0 K (kcal/mol): -1726.989481715
Atomization energy at 298.15 K (kcal/mol): -1738.5877305621
Atomization enthalpy at 298.15 K (kcal/mol): -1748.664270084
Atomization free energy at 298.15 K (kcal/mol): -1606.417392419