Molecule SMILES: C1OC2CC3C4OC13C24
Rotational constants A, B, C (GHz): 3.09777, 2.14796, 1.71092
Dipole moment mu (Debye): 1.4865
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 823.4262
Zero-point vibrational energy (Hartree): 0.138684
Internal energy at 0 K (Hartree): -421.737229
Internal energy at 298.15 K (Hartree): -421.73139
Enthalpy at 298.15 K (Hartree): -421.730445
Free energy at 298.15 K (Hartree): -421.767062
Heat capacity at 298.15 K (cal/mol K): 25.385
Atomization energy at 0 K (kcal/mol): -1680.7721888471
Atomization energy at 298.15 K (kcal/mol): -1692.217953007
Atomization enthalpy at 298.15 K (kcal/mol): -1701.700241506
Atomization free energy at 298.15 K (kcal/mol): -1563.3527047671