Molecule SMILES: NC1=NNC(=N1)C1CN1
Rotational constants A, B, C (GHz): 4.25711, 1.0906, 0.92627
Dipole moment mu (Debye): 0.8829
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1233.6644
Zero-point vibrational energy (Hartree): 0.128112
Internal energy at 0 K (Hartree): -430.250966
Internal energy at 298.15 K (Hartree): -430.243152
Enthalpy at 298.15 K (Hartree): -430.242208
Free energy at 298.15 K (Hartree): -430.283701
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1532.792388958
Atomization energy at 298.15 K (kcal/mol): -1542.108387572
Atomization enthalpy at 298.15 K (kcal/mol): -1550.998307575
Atomization free energy at 298.15 K (kcal/mol): -1422.850929631