Molecule SMILES: C1CC23OC4C(OC24)C13
Rotational constants A, B, C (GHz): 2.97184, 2.13853, 1.6996
Dipole moment mu (Debye): 0.5963
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 837.7128
Zero-point vibrational energy (Hartree): 0.137807
Internal energy at 0 K (Hartree): -421.731002
Internal energy at 298.15 K (Hartree): -421.725019
Enthalpy at 298.15 K (Hartree): -421.724075
Free energy at 298.15 K (Hartree): -421.760971
Heat capacity at 298.15 K (cal/mol K): 25.94
Atomization energy at 0 K (kcal/mol): -1676.8646903041
Atomization energy at 298.15 K (kcal/mol): -1688.220093168
Atomization enthalpy at 298.15 K (kcal/mol): -1697.7030091761
Atomization free energy at 298.15 K (kcal/mol): -1559.530547448