Molecule SMILES: C1OC2C3C4COC3C124
Rotational constants A, B, C (GHz): 4.09108, 1.54407, 1.46536
Dipole moment mu (Debye): 0.5775
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 919.8729
Zero-point vibrational energy (Hartree): 0.137523
Internal energy at 0 K (Hartree): -421.691187
Internal energy at 298.15 K (Hartree): -421.68503
Enthalpy at 298.15 K (Hartree): -421.684086
Free energy at 298.15 K (Hartree): -421.721407
Heat capacity at 298.15 K (cal/mol K): 26.008
Atomization energy at 0 K (kcal/mol): -1651.8804194691
Atomization energy at 298.15 K (kcal/mol): -1663.1266357671
Atomization enthalpy at 298.15 K (kcal/mol): -1672.609551775
Atomization free energy at 298.15 K (kcal/mol): -1534.7037813721