Molecule SMILES: OC12C3OC4C(OC13)C24
Rotational constants A, B, C (GHz): 2.87445, 1.95061, 1.84132
Dipole moment mu (Debye): 2.109
Isotropic polarizability alpha (Bohr^3): 61.42
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 811.9804
Zero-point vibrational energy (Hartree): 0.114009
Internal energy at 0 K (Hartree): -457.709995
Internal energy at 298.15 K (Hartree): -457.703902
Enthalpy at 298.15 K (Hartree): -457.702958
Free energy at 298.15 K (Hartree): -457.740087
Heat capacity at 298.15 K (cal/mol K): 25.753
Atomization energy at 0 K (kcal/mol): -1527.3493758921
Atomization energy at 298.15 K (kcal/mol): -1536.8580197691
Atomization enthalpy at 298.15 K (kcal/mol): -1545.1549437671
Atomization free energy at 298.15 K (kcal/mol): -1423.2073547431