Molecule SMILES: COC1=NC=NC(=N)N1
Rotational constants A, B, C (GHz): 4.03047, 1.2285, 0.94715
Dipole moment mu (Debye): 4.0242
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1179.3505
Zero-point vibrational energy (Hartree): 0.115385
Internal energy at 0 K (Hartree): -450.177628
Internal energy at 298.15 K (Hartree): -450.169836
Enthalpy at 298.15 K (Hartree): -450.168891
Free energy at 298.15 K (Hartree): -450.210356
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1499.043072411
Atomization energy at 298.15 K (kcal/mol): -1507.484323479
Atomization enthalpy at 298.15 K (kcal/mol): -1515.780619968
Atomization free energy at 298.15 K (kcal/mol): -1395.834784654