Molecule SMILES: CNC1=NC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.08281, 1.21405, 0.94226
Dipole moment mu (Debye): 6.0614
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1190.6643
Zero-point vibrational energy (Hartree): 0.11435
Internal energy at 0 K (Hartree): -450.160512
Internal energy at 298.15 K (Hartree): -450.15227
Enthalpy at 298.15 K (Hartree): -450.151326
Free energy at 298.15 K (Hartree): -450.19436
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1488.302628367
Atomization energy at 298.15 K (kcal/mol): -1496.461500385
Atomization enthalpy at 298.15 K (kcal/mol): -1504.758424383
Atomization free energy at 298.15 K (kcal/mol): -1385.79715069