Molecule SMILES: CCNc1coc(n1)N
Rotational constants A, B, C (GHz): 6.2401, 0.78429, 0.70513
Dipole moment mu (Debye): 0.3955
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1593.7202
Zero-point vibrational energy (Hartree): 0.148673
Internal energy at 0 K (Hartree): -435.300522
Internal energy at 298.15 K (Hartree): -435.291458
Enthalpy at 298.15 K (Hartree): -435.290514
Free energy at 298.15 K (Hartree): -435.334564
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1724.421714887
Atomization energy at 298.15 K (kcal/mol): -1734.731060248
Atomization enthalpy at 298.15 K (kcal/mol): -1744.806972261
Atomization free energy at 298.15 K (kcal/mol): -1602.289638217