Molecule SMILES: C1CC23OCC4C2N4C13
Rotational constants A, B, C (GHz): 3.25565, 1.9818, 1.5522
Dipole moment mu (Debye): 0.4
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 885.8164
Zero-point vibrational energy (Hartree): 0.150359
Internal energy at 0 K (Hartree): -401.87702
Internal energy at 298.15 K (Hartree): -401.87073
Enthalpy at 298.15 K (Hartree): -401.869786
Free energy at 298.15 K (Hartree): -401.907251
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1756.2213609711
Atomization energy at 298.15 K (kcal/mol): -1768.272671316
Atomization enthalpy at 298.15 K (kcal/mol): -1778.348583329
Atomization free energy at 298.15 K (kcal/mol): -1632.31406134