Molecule SMILES: CC1=NCC(=NC)N1C
Rotational constants A, B, C (GHz): 3.15324, 1.24801, 0.91447
Dipole moment mu (Debye): 1.4772
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1309.4733
Zero-point vibrational energy (Hartree): 0.170068
Internal energy at 0 K (Hartree): -399.365211
Internal energy at 298.15 K (Hartree): -399.355115
Enthalpy at 298.15 K (Hartree): -399.35417
Free energy at 298.15 K (Hartree): -399.40121
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -1901.347877437
Atomization energy at 298.15 K (kcal/mol): -1912.7873665071
Atomization enthalpy at 298.15 K (kcal/mol): -1924.048643021
Atomization free energy at 298.15 K (kcal/mol): -1767.32889778