Molecule SMILES: CN(C)c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 3.96712, 1.11702, 0.88492
Dipole moment mu (Debye): 3.2818
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1301.5784
Zero-point vibrational energy (Hartree): 0.149149
Internal energy at 0 K (Hartree): -431.470531
Internal energy at 298.15 K (Hartree): -431.461057
Enthalpy at 298.15 K (Hartree): -431.460113
Free energy at 298.15 K (Hartree): -431.504732
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1670.228782629
Atomization energy at 298.15 K (kcal/mol): -1680.280221791
Atomization enthalpy at 298.15 K (kcal/mol): -1690.356133804
Atomization free energy at 298.15 K (kcal/mol): -1547.836289724