Molecule SMILES: CN1C=NC(=N1)C1CN1
Rotational constants A, B, C (GHz): 5.61144, 0.99114, 0.90133
Dipole moment mu (Debye): 4.3072
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1300.0538
Zero-point vibrational energy (Hartree): 0.138832
Internal energy at 0 K (Hartree): -414.190115
Internal energy at 298.15 K (Hartree): -414.182065
Enthalpy at 298.15 K (Hartree): -414.181121
Free energy at 298.15 K (Hartree): -414.223468
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1643.212010143
Atomization energy at 298.15 K (kcal/mol): -1653.269096886
Atomization enthalpy at 298.15 K (kcal/mol): -1662.752012894
Atomization free energy at 298.15 K (kcal/mol): -1527.280977411