Molecule SMILES: C1OC23CC4(OCC24)C13
Rotational constants A, B, C (GHz): 2.47244, 1.92562, 1.1616
Dipole moment mu (Debye): 1.1972
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1031.1293
Zero-point vibrational energy (Hartree): 0.13673
Internal energy at 0 K (Hartree): -421.799561
Internal energy at 298.15 K (Hartree): -421.792101
Enthalpy at 298.15 K (Hartree): -421.791157
Free energy at 298.15 K (Hartree): -421.831638
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1719.886079835
Atomization energy at 298.15 K (kcal/mol): -1730.3146519061
Atomization enthalpy at 298.15 K (kcal/mol): -1739.797567914
Atomization free energy at 298.15 K (kcal/mol): -1603.8747259511