Molecule SMILES: CCNc1ncn(n1)C
Rotational constants A, B, C (GHz): 6.25145, 0.8014, 0.72457
Dipole moment mu (Debye): 1.8638
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1599.4817
Zero-point vibrational energy (Hartree): 0.160889
Internal energy at 0 K (Hartree): -415.4182
Internal energy at 298.15 K (Hartree): -415.408888
Enthalpy at 298.15 K (Hartree): -415.407944
Free energy at 298.15 K (Hartree): -415.453164
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1785.994780494
Atomization energy at 298.15 K (kcal/mol): -1797.037056367
Atomization enthalpy at 298.15 K (kcal/mol): -1807.705964385
Atomization free energy at 298.15 K (kcal/mol): -1657.703702989