Molecule SMILES: OCC12CC(C1)OCC2
Rotational constants A, B, C (GHz): 3.09321, 1.32688, 1.15722
Dipole moment mu (Debye): 2.4107
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1135.6318
Zero-point vibrational energy (Hartree): 0.184206
Internal energy at 0 K (Hartree): -424.208141
Internal energy at 298.15 K (Hartree): -424.199933
Enthalpy at 298.15 K (Hartree): -424.198989
Free energy at 298.15 K (Hartree): -424.240626
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1975.5884672271
Atomization energy at 298.15 K (kcal/mol): -1989.101873542
Atomization enthalpy at 298.15 K (kcal/mol): -2000.95677357
Atomization free energy at 298.15 K (kcal/mol): -1833.0912134711