Molecule SMILES: OCC1C2OC1C21CC1
Rotational constants A, B, C (GHz): 4.05607, 1.02914, 0.95029
Dipole moment mu (Debye): 1.7188
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1287.8376
Zero-point vibrational energy (Hartree): 0.15827
Internal energy at 0 K (Hartree): -422.920242
Internal energy at 298.15 K (Hartree): -422.911877
Enthalpy at 298.15 K (Hartree): -422.910933
Free energy at 298.15 K (Hartree): -422.953315
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1795.27187355
Atomization energy at 298.15 K (kcal/mol): -1806.909655464
Atomization enthalpy at 298.15 K (kcal/mol): -1817.578563482
Atomization free energy at 298.15 K (kcal/mol): -1666.514556858