Molecule SMILES: CN1C=NC(=C1)C1CN1
Rotational constants A, B, C (GHz): 5.68309, 0.94962, 0.86868
Dipole moment mu (Debye): 4.9541
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1353.5356
Zero-point vibrational energy (Hartree): 0.150241
Internal energy at 0 K (Hartree): -398.141312
Internal energy at 298.15 K (Hartree): -398.133027
Enthalpy at 298.15 K (Hartree): -398.132083
Free energy at 298.15 K (Hartree): -398.1749
Heat capacity at 298.15 K (cal/mol K): 30.205
Atomization energy at 0 K (kcal/mol): -1761.19185976
Atomization energy at 298.15 K (kcal/mol): -1771.9906621411
Atomization enthalpy at 298.15 K (kcal/mol): -1782.066574154
Atomization free energy at 298.15 K (kcal/mol): -1639.030917676