Molecule SMILES: CCNc1cn(cn1)C
Rotational constants A, B, C (GHz): 4.85041, 0.82086, 0.71364
Dipole moment mu (Debye): 2.9152
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1624.7122
Zero-point vibrational energy (Hartree): 0.172014
Internal energy at 0 K (Hartree): -399.365029
Internal energy at 298.15 K (Hartree): -399.355492
Enthalpy at 298.15 K (Hartree): -399.354548
Free energy at 298.15 K (Hartree): -399.400043
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1901.233670799
Atomization energy at 298.15 K (kcal/mol): -1913.0239374001
Atomization enthalpy at 298.15 K (kcal/mol): -1924.285841423
Atomization free energy at 298.15 K (kcal/mol): -1766.596594777