Molecule SMILES: C1OC23CC4(COC24)C13
Rotational constants A, B, C (GHz): 2.6252, 1.42404, 1.18858
Dipole moment mu (Debye): 3.6583
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1091.3029
Zero-point vibrational energy (Hartree): 0.134413
Internal energy at 0 K (Hartree): -421.793571
Internal energy at 298.15 K (Hartree): -421.785358
Enthalpy at 298.15 K (Hartree): -421.784413
Free energy at 298.15 K (Hartree): -421.82701
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1716.1273009251
Atomization energy at 298.15 K (kcal/mol): -1726.0833587191
Atomization enthalpy at 298.15 K (kcal/mol): -1735.565647218
Atomization free energy at 298.15 K (kcal/mol): -1600.9706142991