Molecule SMILES: CCOCc1conn1
Rotational constants A, B, C (GHz): 5.75907, 0.7391, 0.6632
Dipole moment mu (Debye): 4.1298
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1643.9476
Zero-point vibrational energy (Hartree): 0.13442
Internal energy at 0 K (Hartree): -455.113235
Internal energy at 298.15 K (Hartree): -455.104313
Enthalpy at 298.15 K (Hartree): -455.103369
Free energy at 298.15 K (Hartree): -455.148669
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1619.1683752991
Atomization energy at 298.15 K (kcal/mol): -1628.6782741941
Atomization enthalpy at 298.15 K (kcal/mol): -1638.161190202
Atomization free energy at 298.15 K (kcal/mol): -1504.64735529