Molecule SMILES: NC1=NC2CC1N=C2N
Rotational constants A, B, C (GHz): 3.22561, 1.443, 1.42207
Dipole moment mu (Debye): 1.0213
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 990.4533
Zero-point vibrational energy (Hartree): 0.14029
Internal energy at 0 K (Hartree): -414.207374
Internal energy at 298.15 K (Hartree): -414.200092
Enthalpy at 298.15 K (Hartree): -414.199147
Free energy at 298.15 K (Hartree): -414.238539
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1654.042187974
Atomization energy at 298.15 K (kcal/mol): -1664.581201629
Atomization enthalpy at 298.15 K (kcal/mol): -1674.063490128
Atomization free energy at 298.15 K (kcal/mol): -1536.73816555