Molecule SMILES: CCNc1c[nH]cn1
Rotational constants A, B, C (GHz): 7.1878, 1.10245, 0.97137
Dipole moment mu (Debye): 2.7502
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1193.3056
Zero-point vibrational energy (Hartree): 0.144284
Internal energy at 0 K (Hartree): -360.078273
Internal energy at 298.15 K (Hartree): -360.07038
Enthalpy at 298.15 K (Hartree): -360.069436
Free energy at 298.15 K (Hartree): -360.110869
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1625.482370857
Atomization energy at 298.15 K (kcal/mol): -1635.637976513
Atomization enthalpy at 298.15 K (kcal/mol): -1645.12152003
Atomization free energy at 298.15 K (kcal/mol): -1511.82605825