Molecule SMILES: OCC1(CC1)CC1OC1
Rotational constants A, B, C (GHz): 2.63959, 1.20895, 0.96074
Dipole moment mu (Debye): 3.0508
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1292.5895
Zero-point vibrational energy (Hartree): 0.182197
Internal energy at 0 K (Hartree): -424.186361
Internal energy at 298.15 K (Hartree): -424.17725
Enthalpy at 298.15 K (Hartree): -424.176306
Free energy at 298.15 K (Hartree): -424.220229
Heat capacity at 298.15 K (cal/mol K): 34.783
Atomization energy at 0 K (kcal/mol): -1961.921321207
Atomization energy at 298.15 K (kcal/mol): -1974.8680868951
Atomization enthalpy at 298.15 K (kcal/mol): -1986.722986923
Atomization free energy at 298.15 K (kcal/mol): -1820.2919123981