Molecule SMILES: C1C2C1C1OC3C2OC13
Rotational constants A, B, C (GHz): 2.92497, 2.20428, 1.78889
Dipole moment mu (Debye): 0.2928
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 816.9167
Zero-point vibrational energy (Hartree): 0.139101
Internal energy at 0 K (Hartree): -421.76066
Internal energy at 298.15 K (Hartree): -421.754918
Enthalpy at 298.15 K (Hartree): -421.753974
Free energy at 298.15 K (Hartree): -421.79039
Heat capacity at 298.15 K (cal/mol K): 25.258
Atomization energy at 0 K (kcal/mol): -1695.475352226
Atomization energy at 298.15 K (kcal/mol): -1706.981984759
Atomization enthalpy at 298.15 K (kcal/mol): -1716.4649007671
Atomization free energy at 298.15 K (kcal/mol): -1577.991234719