Molecule SMILES: CC1OCOCC11CC1
Rotational constants A, B, C (GHz): 2.30278, 1.74543, 1.15222
Dipole moment mu (Debye): 1.7574
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1120.9641
Zero-point vibrational energy (Hartree): 0.183719
Internal energy at 0 K (Hartree): -424.217741
Internal energy at 298.15 K (Hartree): -424.209459
Enthalpy at 298.15 K (Hartree): -424.208515
Free energy at 298.15 K (Hartree): -424.250239
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1981.612553627
Atomization energy at 298.15 K (kcal/mol): -1995.079524276
Atomization enthalpy at 298.15 K (kcal/mol): -2006.934424304
Atomization free energy at 298.15 K (kcal/mol): -1839.123457488