Molecule SMILES: CCCC12NC3C1NC23
Rotational constants A, B, C (GHz): 3.75127, 1.02028, 0.92626
Dipole moment mu (Debye): 1.284
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1363.247
Zero-point vibrational energy (Hartree): 0.183304
Internal energy at 0 K (Hartree): -383.16031
Internal energy at 298.15 K (Hartree): -383.151867
Enthalpy at 298.15 K (Hartree): -383.150923
Free energy at 298.15 K (Hartree): -383.193922
Heat capacity at 298.15 K (cal/mol K): 32.5
Atomization energy at 0 K (kcal/mol): -1921.374827172
Atomization energy at 298.15 K (kcal/mol): -1934.740768872
Atomization enthalpy at 298.15 K (kcal/mol): -1946.5956689
Atomization free energy at 298.15 K (kcal/mol): -1779.480609565