Molecule SMILES: Cc1cn2cnoc2n1
Rotational constants A, B, C (GHz): 5.45794, 1.31475, 1.06651
Dipole moment mu (Debye): 4.3123
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1059.1248
Zero-point vibrational energy (Hartree): 0.102819
Internal energy at 0 K (Hartree): -432.87263
Internal energy at 298.15 K (Hartree): -432.865796
Enthalpy at 298.15 K (Hartree): -432.864852
Free energy at 298.15 K (Hartree): -432.903927
Heat capacity at 298.15 K (cal/mol K): 25.869
Atomization energy at 0 K (kcal/mol): -1456.600873687
Atomization energy at 298.15 K (kcal/mol): -1464.755353142
Atomization enthalpy at 298.15 K (kcal/mol): -1472.459281135
Atomization free energy at 298.15 K (kcal/mol): -1359.488208356