Molecule SMILES: CC1=NC(=N)NC(O)=N1
Rotational constants A, B, C (GHz): 2.01375, 1.95442, 0.99791
Dipole moment mu (Debye): 3.3156
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1123.4024
Zero-point vibrational energy (Hartree): 0.11479
Internal energy at 0 K (Hartree): -450.200989
Internal energy at 298.15 K (Hartree): -450.193172
Enthalpy at 298.15 K (Hartree): -450.192228
Free energy at 298.15 K (Hartree): -450.233536
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1513.70231016
Atomization energy at 298.15 K (kcal/mol): -1522.127873503
Atomization enthalpy at 298.15 K (kcal/mol): -1530.424797501
Atomization free energy at 298.15 K (kcal/mol): -1410.380443274