Molecule SMILES: C1CC23COC4C(C24)N13
Rotational constants A, B, C (GHz): 3.41119, 1.9065, 1.5592
Dipole moment mu (Debye): 2.5996
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 885.4978
Zero-point vibrational energy (Hartree): 0.15028
Internal energy at 0 K (Hartree): -401.868685
Internal energy at 298.15 K (Hartree): -401.862396
Enthalpy at 298.15 K (Hartree): -401.861451
Free energy at 298.15 K (Hartree): -401.898948
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1750.9910734561
Atomization energy at 298.15 K (kcal/mol): -1763.04301131
Atomization enthalpy at 298.15 K (kcal/mol): -1773.118295814
Atomization free energy at 298.15 K (kcal/mol): -1627.103854113