Molecule SMILES: C1C2OC3C4OCC13C24
Rotational constants A, B, C (GHz): 3.54666, 1.97533, 1.67546
Dipole moment mu (Debye): 1.7947
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 830.7777
Zero-point vibrational energy (Hartree): 0.139245
Internal energy at 0 K (Hartree): -421.755429
Internal energy at 298.15 K (Hartree): -421.749761
Enthalpy at 298.15 K (Hartree): -421.748817
Free energy at 298.15 K (Hartree): -421.785082
Heat capacity at 298.15 K (cal/mol K): 24.92
Atomization energy at 0 K (kcal/mol): -1692.192852647
Atomization energy at 298.15 K (kcal/mol): -1703.7459208461
Atomization enthalpy at 298.15 K (kcal/mol): -1713.228836854
Atomization free energy at 298.15 K (kcal/mol): -1574.6604169471