Molecule SMILES: OC1C2C3C4COC13C24
Rotational constants A, B, C (GHz): 3.66099, 1.65445, 1.39867
Dipole moment mu (Debye): 2.3968
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 930.7514
Zero-point vibrational energy (Hartree): 0.137203
Internal energy at 0 K (Hartree): -421.718876
Internal energy at 298.15 K (Hartree): -421.712372
Enthalpy at 298.15 K (Hartree): -421.711428
Free energy at 298.15 K (Hartree): -421.749422
Heat capacity at 298.15 K (cal/mol K): 27.26
Atomization energy at 0 K (kcal/mol): -1669.2555161701
Atomization energy at 298.15 K (kcal/mol): -1680.2839868451
Atomization enthalpy at 298.15 K (kcal/mol): -1689.766902853
Atomization free energy at 298.15 K (kcal/mol): -1552.2834460071