Molecule SMILES: OCC12C3C4C(CC14)N23
Rotational constants A, B, C (GHz): 3.28179, 1.63826, 1.4382
Dipole moment mu (Debye): 2.2351
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 953.326
Zero-point vibrational energy (Hartree): 0.14934
Internal energy at 0 K (Hartree): -401.855845
Internal energy at 298.15 K (Hartree): -401.848863
Enthalpy at 298.15 K (Hartree): -401.847919
Free energy at 298.15 K (Hartree): -401.887392
Heat capacity at 298.15 K (cal/mol K): 28.239
Atomization energy at 0 K (kcal/mol): -1742.9338578961
Atomization energy at 298.15 K (kcal/mol): -1754.5509320131
Atomization enthalpy at 298.15 K (kcal/mol): -1764.626844026
Atomization free energy at 298.15 K (kcal/mol): -1619.8523601091