Molecule SMILES: CN=C1C=CN(C)C=N1
Rotational constants A, B, C (GHz): 4.88903, 1.03654, 0.86444
Dipole moment mu (Debye): 5.7317
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1346.6801
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -398.159929
Internal energy at 298.15 K (Hartree): -398.151024
Enthalpy at 298.15 K (Hartree): -398.15008
Free energy at 298.15 K (Hartree): -398.194356
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1772.874194813
Atomization energy at 298.15 K (kcal/mol): -1783.283941614
Atomization enthalpy at 298.15 K (kcal/mol): -1793.359853627
Atomization free energy at 298.15 K (kcal/mol): -1651.2397327801