Molecule SMILES: C1C2OC3COC1C23
Rotational constants A, B, C (GHz): 3.39025, 2.88252, 2.07435
Dipole moment mu (Debye): 1.8815
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 694.7791
Zero-point vibrational energy (Hartree): 0.132943
Internal energy at 0 K (Hartree): -383.708441
Internal energy at 298.15 K (Hartree): -383.702689
Enthalpy at 298.15 K (Hartree): -383.701745
Free energy at 298.15 K (Hartree): -383.738278
Heat capacity at 298.15 K (cal/mol K): 23.172
Atomization energy at 0 K (kcal/mol): -1566.5555107031
Atomization energy at 298.15 K (kcal/mol): -1577.166687893
Atomization enthalpy at 298.15 K (kcal/mol): -1586.057235405
Atomization free energy at 298.15 K (kcal/mol): -1458.265655064