Molecule SMILES: CN=CN1C=NC2CC12
Rotational constants A, B, C (GHz): 4.87094, 0.968, 0.85596
Dipole moment mu (Debye): 3.252
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1372.2129
Zero-point vibrational energy (Hartree): 0.148674
Internal energy at 0 K (Hartree): -398.123357
Internal energy at 298.15 K (Hartree): -398.115195
Enthalpy at 298.15 K (Hartree): -398.114251
Free energy at 298.15 K (Hartree): -398.156495
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1749.924935665
Atomization energy at 298.15 K (kcal/mol): -1760.800921653
Atomization enthalpy at 298.15 K (kcal/mol): -1770.876833666
Atomization free energy at 298.15 K (kcal/mol): -1627.481614531