Molecule SMILES: CCOC1CC2OC12
Rotational constants A, B, C (GHz): 5.53407, 1.14803, 1.07654
Dipole moment mu (Debye): 2.5805
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1151.7601
Zero-point vibrational energy (Hartree): 0.152449
Internal energy at 0 K (Hartree): -384.888993
Internal energy at 298.15 K (Hartree): -384.880974
Enthalpy at 298.15 K (Hartree): -384.88003
Free energy at 298.15 K (Hartree): -384.922038
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1679.5108957571
Atomization energy at 298.15 K (kcal/mol): -1690.476615532
Atomization enthalpy at 298.15 K (kcal/mol): -1700.553155054
Atomization free energy at 298.15 K (kcal/mol): -1559.863127218