Molecule SMILES: C1CC23COC4C(C24)C13
Rotational constants A, B, C (GHz): 3.31394, 1.84768, 1.50662
Dipole moment mu (Debye): 1.6203
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 919.7441
Zero-point vibrational energy (Hartree): 0.162208
Internal energy at 0 K (Hartree): -385.837987
Internal energy at 298.15 K (Hartree): -385.831553
Enthalpy at 298.15 K (Hartree): -385.830609
Free energy at 298.15 K (Hartree): -385.868386
Heat capacity at 298.15 K (cal/mol K): 27.57
Atomization energy at 0 K (kcal/mol): -1880.331973518
Atomization energy at 298.15 K (kcal/mol): -1893.18210282
Atomization enthalpy at 298.15 K (kcal/mol): -1903.851010838
Atomization free energy at 298.15 K (kcal/mol): -1750.152721432