Molecule SMILES: CNC=Nc1ncno1
Rotational constants A, B, C (GHz): 6.50557, 0.84144, 0.74854
Dipole moment mu (Debye): 5.5759
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1450.0465
Zero-point vibrational energy (Hartree): 0.113614
Internal energy at 0 K (Hartree): -450.136015
Internal energy at 298.15 K (Hartree): -450.127501
Enthalpy at 298.15 K (Hartree): -450.126557
Free energy at 298.15 K (Hartree): -450.171316
Heat capacity at 298.15 K (cal/mol K): 28.74
Atomization energy at 0 K (kcal/mol): -1472.930540394
Atomization energy at 298.15 K (kcal/mol): -1480.918729964
Atomization enthalpy at 298.15 K (kcal/mol): -1489.215653962
Atomization free energy at 298.15 K (kcal/mol): -1371.336833294