Molecule SMILES: CCNc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 2.75681, 1.20803, 0.96206
Dipole moment mu (Debye): 4.4072
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1266.7211
Zero-point vibrational energy (Hartree): 0.149306
Internal energy at 0 K (Hartree): -431.436409
Internal energy at 298.15 K (Hartree): -431.427179
Enthalpy at 298.15 K (Hartree): -431.426235
Free energy at 298.15 K (Hartree): -431.471295
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1648.816920531
Atomization energy at 298.15 K (kcal/mol): -1659.0214718891
Atomization enthalpy at 298.15 K (kcal/mol): -1669.097383902
Atomization free energy at 298.15 K (kcal/mol): -1526.854271291