Molecule SMILES: CN=C1NC=NC(C)=C1
Rotational constants A, B, C (GHz): 3.88519, 1.12957, 0.88479
Dipole moment mu (Debye): 2.2774
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1316.1985
Zero-point vibrational energy (Hartree): 0.148757
Internal energy at 0 K (Hartree): -398.177923
Internal energy at 298.15 K (Hartree): -398.169285
Enthalpy at 298.15 K (Hartree): -398.168341
Free energy at 298.15 K (Hartree): -398.211165
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1784.165591759
Atomization energy at 298.15 K (kcal/mol): -1794.742883463
Atomization enthalpy at 298.15 K (kcal/mol): -1804.818795476
Atomization free energy at 298.15 K (kcal/mol): -1661.787531561