Molecule SMILES: OCC12CC3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.42755, 1.57987, 1.42625
Dipole moment mu (Debye): 2.7377
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 958.0243
Zero-point vibrational energy (Hartree): 0.149315
Internal energy at 0 K (Hartree): -401.855707
Internal energy at 298.15 K (Hartree): -401.848814
Enthalpy at 298.15 K (Hartree): -401.84787
Free energy at 298.15 K (Hartree): -401.886955
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1742.8472616541
Atomization energy at 298.15 K (kcal/mol): -1754.5201840721
Atomization enthalpy at 298.15 K (kcal/mol): -1764.596096085
Atomization free energy at 298.15 K (kcal/mol): -1619.578138676