Molecule SMILES: OCC12CC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.96589, 1.39723, 1.27854
Dipole moment mu (Debye): 2.1278
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1017.3789
Zero-point vibrational energy (Hartree): 0.149349
Internal energy at 0 K (Hartree): -401.883751
Internal energy at 298.15 K (Hartree): -401.876638
Enthalpy at 298.15 K (Hartree): -401.875693
Free energy at 298.15 K (Hartree): -401.915297
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1760.4451240501
Atomization energy at 298.15 K (kcal/mol): -1771.9799944881
Atomization enthalpy at 298.15 K (kcal/mol): -1782.055278992
Atomization free energy at 298.15 K (kcal/mol): -1637.3629987541