Molecule SMILES: CCOC1C2OC1C2C
Rotational constants A, B, C (GHz): 3.85016, 0.90401, 0.82151
Dipole moment mu (Debye): 2.6206
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1506.035
Zero-point vibrational energy (Hartree): 0.180457
Internal energy at 0 K (Hartree): -424.14536
Internal energy at 298.15 K (Hartree): -424.135998
Enthalpy at 298.15 K (Hartree): -424.135054
Free energy at 298.15 K (Hartree): -424.180168
Heat capacity at 298.15 K (cal/mol K): 34.532
Atomization energy at 0 K (kcal/mol): -1936.192824698
Atomization energy at 298.15 K (kcal/mol): -1948.982085627
Atomization enthalpy at 298.15 K (kcal/mol): -1960.8369856551
Atomization free energy at 298.15 K (kcal/mol): -1795.1532743491