Molecule SMILES: N=C1CN2N=NC=C2O1
Rotational constants A, B, C (GHz): 5.21115, 1.37446, 1.09513
Dipole moment mu (Debye): 3.0745
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1000.3455
Zero-point vibrational energy (Hartree): 0.092081
Internal energy at 0 K (Hartree): -448.920224
Internal energy at 298.15 K (Hartree): -448.913882
Enthalpy at 298.15 K (Hartree): -448.912938
Free energy at 298.15 K (Hartree): -448.951224
Heat capacity at 298.15 K (cal/mol K): 24.056
Atomization energy at 0 K (kcal/mol): -1337.862365689
Atomization energy at 298.15 K (kcal/mol): -1345.436399319
Atomization enthalpy at 298.15 K (kcal/mol): -1352.547331307
Atomization free energy at 298.15 K (kcal/mol): -1246.940704152