Molecule SMILES: OC12C3C4OC1CC2C34
Rotational constants A, B, C (GHz): 2.59481, 2.10223, 1.85269
Dipole moment mu (Debye): 1.5289
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 837.7313
Zero-point vibrational energy (Hartree): 0.137471
Internal energy at 0 K (Hartree): -421.768513
Internal energy at 298.15 K (Hartree): -421.762074
Enthalpy at 298.15 K (Hartree): -421.761129
Free energy at 298.15 K (Hartree): -421.798822
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1700.403180403
Atomization energy at 298.15 K (kcal/mol): -1711.472439163
Atomization enthalpy at 298.15 K (kcal/mol): -1720.954727662
Atomization free energy at 298.15 K (kcal/mol): -1583.282390607