Molecule SMILES: C1OC23CC4C(C12)N4C3
Rotational constants A, B, C (GHz): 3.39164, 1.8454, 1.72496
Dipole moment mu (Debye): 1.4047
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 856.8546
Zero-point vibrational energy (Hartree): 0.151787
Internal energy at 0 K (Hartree): -401.87768
Internal energy at 298.15 K (Hartree): -401.87182
Enthalpy at 298.15 K (Hartree): -401.870876
Free energy at 298.15 K (Hartree): -401.907471
Heat capacity at 298.15 K (cal/mol K): 25.838
Atomization energy at 0 K (kcal/mol): -1756.6355169111
Atomization energy at 298.15 K (kcal/mol): -1768.9566561261
Atomization enthalpy at 298.15 K (kcal/mol): -1779.032568139
Atomization free energy at 298.15 K (kcal/mol): -1632.4521133201