Molecule SMILES: COC1=NC(=N)N=CN1
Rotational constants A, B, C (GHz): 3.1057, 1.41373, 0.97747
Dipole moment mu (Debye): 6.011
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1144.065
Zero-point vibrational energy (Hartree): 0.114808
Internal energy at 0 K (Hartree): -450.164679
Internal energy at 298.15 K (Hartree): -450.156685
Enthalpy at 298.15 K (Hartree): -450.15574
Free energy at 298.15 K (Hartree): -450.197831
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1490.91745837
Atomization energy at 298.15 K (kcal/mol): -1499.23195262
Atomization enthalpy at 298.15 K (kcal/mol): -1507.528249109
Atomization free energy at 298.15 K (kcal/mol): -1387.975234429