Molecule SMILES: COC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.3635, 0.89541, 0.67628
Dipole moment mu (Debye): 2.9937
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1555.1753
Zero-point vibrational energy (Hartree): 0.082554
Internal energy at 0 K (Hartree): -486.129729
Internal energy at 298.15 K (Hartree): -486.118129
Enthalpy at 298.15 K (Hartree): -486.117185
Free energy at 298.15 K (Hartree): -486.171835
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1332.652785971
Atomization energy at 298.15 K (kcal/mol): -1336.92674977
Atomization enthalpy at 298.15 K (kcal/mol): -1344.037681758
Atomization free energy at 298.15 K (kcal/mol): -1248.444215716