Molecule SMILES: CNC1=NC=NOC1=N
Rotational constants A, B, C (GHz): 2.83601, 1.55214, 1.00945
Dipole moment mu (Debye): 3.2763
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1114.1558
Zero-point vibrational energy (Hartree): 0.113721
Internal energy at 0 K (Hartree): -450.119601
Internal energy at 298.15 K (Hartree): -450.111381
Enthalpy at 298.15 K (Hartree): -450.110437
Free energy at 298.15 K (Hartree): -450.153666
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1462.630607668
Atomization energy at 298.15 K (kcal/mol): -1470.803284884
Atomization enthalpy at 298.15 K (kcal/mol): -1479.100208882
Atomization free energy at 298.15 K (kcal/mol): -1360.261299444