Molecule SMILES: OC12CC3C4C1CN4C23
Rotational constants A, B, C (GHz): 2.75725, 2.28481, 1.69832
Dipole moment mu (Debye): 2.5313
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 845.7647
Zero-point vibrational energy (Hartree): 0.150303
Internal energy at 0 K (Hartree): -401.877955
Internal energy at 298.15 K (Hartree): -401.871625
Enthalpy at 298.15 K (Hartree): -401.87068
Free energy at 298.15 K (Hartree): -401.908145
Heat capacity at 298.15 K (cal/mol K): 27.294
Atomization energy at 0 K (kcal/mol): -1756.8080818861
Atomization energy at 298.15 K (kcal/mol): -1768.834291871
Atomization enthalpy at 298.15 K (kcal/mol): -1778.909576375
Atomization free energy at 298.15 K (kcal/mol): -1632.8750543861