Molecule SMILES: OC1CC2OC11CCC21
Rotational constants A, B, C (GHz): 2.62373, 1.82727, 1.50916
Dipole moment mu (Debye): 2.245
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 953.1578
Zero-point vibrational energy (Hartree): 0.160757
Internal energy at 0 K (Hartree): -422.91681
Internal energy at 298.15 K (Hartree): -422.909777
Enthalpy at 298.15 K (Hartree): -422.908833
Free energy at 298.15 K (Hartree): -422.94774
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1793.1182626621
Atomization energy at 298.15 K (kcal/mol): -1805.5918865641
Atomization enthalpy at 298.15 K (kcal/mol): -1816.260794582
Atomization free energy at 298.15 K (kcal/mol): -1663.016194183