Molecule SMILES: CCNc1nnn(n1)C
Rotational constants A, B, C (GHz): 6.61457, 0.80374, 0.72964
Dipole moment mu (Debye): 2.272
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1573.2172
Zero-point vibrational energy (Hartree): 0.148589
Internal energy at 0 K (Hartree): -431.439456
Internal energy at 298.15 K (Hartree): -431.430237
Enthalpy at 298.15 K (Hartree): -431.429293
Free energy at 298.15 K (Hartree): -431.474541
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1650.728940454
Atomization energy at 298.15 K (kcal/mol): -1660.940394411
Atomization enthalpy at 298.15 K (kcal/mol): -1671.016306424
Atomization free energy at 298.15 K (kcal/mol): -1528.891165505