Molecule SMILES: OC1CC2OC3CC1C23
Rotational constants A, B, C (GHz): 2.54024, 2.0516, 1.68767
Dipole moment mu (Debye): 2.5301
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 892.939
Zero-point vibrational energy (Hartree): 0.162633
Internal energy at 0 K (Hartree): -423.003106
Internal energy at 298.15 K (Hartree): -422.996533
Enthalpy at 298.15 K (Hartree): -422.995589
Free energy at 298.15 K (Hartree): -423.033755
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1847.2697793261
Atomization energy at 298.15 K (kcal/mol): -1860.032057368
Atomization enthalpy at 298.15 K (kcal/mol): -1870.700965386
Atomization free energy at 298.15 K (kcal/mol): -1716.991380818