Molecule SMILES: CN(C)c1cnncn1
Rotational constants A, B, C (GHz): 3.74436, 1.2751, 0.96286
Dipole moment mu (Debye): 5.4771
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1191.2652
Zero-point vibrational energy (Hartree): 0.137139
Internal energy at 0 K (Hartree): -414.199251
Internal energy at 298.15 K (Hartree): -414.190579
Enthalpy at 298.15 K (Hartree): -414.189635
Free energy at 298.15 K (Hartree): -414.23382
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1648.944932367
Atomization energy at 298.15 K (kcal/mol): -1658.611708512
Atomization enthalpy at 298.15 K (kcal/mol): -1668.09462452
Atomization free energy at 298.15 K (kcal/mol): -1533.776950579