Molecule SMILES: CN=C1CN=CN1C
Rotational constants A, B, C (GHz): 3.21394, 1.94982, 1.24169
Dipole moment mu (Debye): 1.2984
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 973.035
Zero-point vibrational energy (Hartree): 0.142372
Internal energy at 0 K (Hartree): -360.065321
Internal energy at 298.15 K (Hartree): -360.056806
Enthalpy at 298.15 K (Hartree): -360.055861
Free energy at 298.15 K (Hartree): -360.099523
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1617.354874289
Atomization energy at 298.15 K (kcal/mol): -1627.120169347
Atomization enthalpy at 298.15 K (kcal/mol): -1636.603085355
Atomization free energy at 298.15 K (kcal/mol): -1504.706341136