Molecule SMILES: C1N2C3C4OCCC13C24
Rotational constants A, B, C (GHz): 3.48088, 1.89672, 1.48464
Dipole moment mu (Debye): 2.2505
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 897.25
Zero-point vibrational energy (Hartree): 0.15056
Internal energy at 0 K (Hartree): -401.841219
Internal energy at 298.15 K (Hartree): -401.83502
Enthalpy at 298.15 K (Hartree): -401.834076
Free energy at 298.15 K (Hartree): -401.871397
Heat capacity at 298.15 K (cal/mol K): 26.465
Atomization energy at 0 K (kcal/mol): -1733.755911262
Atomization energy at 298.15 K (kcal/mol): -1745.864324926
Atomization enthalpy at 298.15 K (kcal/mol): -1755.940236939
Atomization free energy at 298.15 K (kcal/mol): -1609.815353654