Molecule SMILES: CN1N=C(C)N=CC1=N
Rotational constants A, B, C (GHz): 3.1812, 1.44762, 1.00729
Dipole moment mu (Debye): 0.7197
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1464
Electronic spatial extent r2 (Bohr^2): 1161.2435
Zero-point vibrational energy (Hartree): 0.136688
Internal energy at 0 K (Hartree): -414.202895
Internal energy at 298.15 K (Hartree): -414.194441
Enthalpy at 298.15 K (Hartree): -414.193497
Free energy at 298.15 K (Hartree): -414.235988
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1651.231575163
Atomization energy at 298.15 K (kcal/mol): -1661.03514827
Atomization enthalpy at 298.15 K (kcal/mol): -1670.518064278
Atomization free energy at 298.15 K (kcal/mol): -1535.137390091