Molecule SMILES: CN=C1CN=CN1C=N
Rotational constants A, B, C (GHz): 1.99153, 1.82697, 0.96433
Dipole moment mu (Debye): 2.9596
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1184.5223
Zero-point vibrational energy (Hartree): 0.137101
Internal energy at 0 K (Hartree): -414.202297
Internal energy at 298.15 K (Hartree): -414.193778
Enthalpy at 298.15 K (Hartree): -414.192834
Free energy at 298.15 K (Hartree): -414.236115
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1650.856324781
Atomization energy at 298.15 K (kcal/mol): -1660.619109803
Atomization enthalpy at 298.15 K (kcal/mol): -1670.102025811
Atomization free energy at 298.15 K (kcal/mol): -1535.217083734