Molecule SMILES: OC1C2CCOC12
Rotational constants A, B, C (GHz): 4.35567, 2.74084, 2.56114
Dipole moment mu (Debye): 1.8339
Isotropic polarizability alpha (Bohr^3): 55.6
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 611.5821
Zero-point vibrational energy (Hartree): 0.126788
Internal energy at 0 K (Hartree): -345.631797
Internal energy at 298.15 K (Hartree): -345.62584
Enthalpy at 298.15 K (Hartree): -345.624895
Free energy at 298.15 K (Hartree): -345.661395
Heat capacity at 298.15 K (cal/mol K): 23.129
Atomization energy at 0 K (kcal/mol): -1422.3087618551
Atomization energy at 298.15 K (kcal/mol): -1431.902119447
Atomization enthalpy at 298.15 K (kcal/mol): -1440.199670954
Atomization free energy at 298.15 K (kcal/mol): -1322.99604997