Molecule SMILES: CC1OC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.19309, 1.58832, 1.43517
Dipole moment mu (Debye): 0.5494
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 986.4442
Zero-point vibrational energy (Hartree): 0.16035
Internal energy at 0 K (Hartree): -422.942349
Internal energy at 298.15 K (Hartree): -422.935171
Enthalpy at 298.15 K (Hartree): -422.934227
Free energy at 298.15 K (Hartree): -422.973558
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1809.144215013
Atomization energy at 298.15 K (kcal/mol): -1821.5268501101
Atomization enthalpy at 298.15 K (kcal/mol): -1832.195758128
Atomization free energy at 298.15 K (kcal/mol): -1679.2172215451