Molecule SMILES: CCNc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.19512, 1.04999, 0.82954
Dipole moment mu (Debye): 4.11
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1392.0313
Zero-point vibrational energy (Hartree): 0.149242
Internal energy at 0 K (Hartree): -431.435766
Internal energy at 298.15 K (Hartree): -431.426601
Enthalpy at 298.15 K (Hartree): -431.425656
Free energy at 298.15 K (Hartree): -431.470718
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1648.413432244
Atomization energy at 298.15 K (kcal/mol): -1658.658771687
Atomization enthalpy at 298.15 K (kcal/mol): -1668.734056191
Atomization free energy at 298.15 K (kcal/mol): -1526.492198598