Molecule SMILES: COC1=NC(=N)ON=N1
Rotational constants A, B, C (GHz): 3.13861, 1.43349, 0.9902
Dipole moment mu (Debye): 2.3902
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1105.4828
Zero-point vibrational energy (Hartree): 0.088078
Internal energy at 0 K (Hartree): -486.013235
Internal energy at 298.15 K (Hartree): -486.005395
Enthalpy at 298.15 K (Hartree): -486.004451
Free energy at 298.15 K (Hartree): -486.046408
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1259.551752525
Atomization energy at 298.15 K (kcal/mol): -1266.1851501641
Atomization enthalpy at 298.15 K (kcal/mol): -1273.2960821521
Atomization free energy at 298.15 K (kcal/mol): -1169.737644373