Molecule SMILES: CN(C)c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 2.61428, 1.50618, 1.00775
Dipole moment mu (Debye): 4.5956
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1172.7183
Zero-point vibrational energy (Hartree): 0.148953
Internal energy at 0 K (Hartree): -431.42659
Internal energy at 298.15 K (Hartree): -431.417509
Enthalpy at 298.15 K (Hartree): -431.416565
Free energy at 298.15 K (Hartree): -431.460354
Heat capacity at 298.15 K (cal/mol K): 33.321
Atomization energy at 0 K (kcal/mol): -1642.65540966
Atomization energy at 298.15 K (kcal/mol): -1652.953459859
Atomization enthalpy at 298.15 K (kcal/mol): -1663.029371872
Atomization free energy at 298.15 K (kcal/mol): -1519.988695322