Molecule SMILES: O=C1NC2=NCC3C1N23
Rotational constants A, B, C (GHz): 3.64993, 1.72861, 1.47386
Dipole moment mu (Debye): 2.3676
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 867.1368
Zero-point vibrational energy (Hartree): 0.104162
Internal energy at 0 K (Hartree): -432.831507
Internal energy at 298.15 K (Hartree): -432.825503
Enthalpy at 298.15 K (Hartree): -432.824558
Free energy at 298.15 K (Hartree): -432.86184
Heat capacity at 298.15 K (cal/mol K): 24.157
Atomization energy at 0 K (kcal/mol): -1430.79582108
Atomization energy at 298.15 K (kcal/mol): -1439.471133005
Atomization enthalpy at 298.15 K (kcal/mol): -1447.174433489
Atomization free energy at 298.15 K (kcal/mol): -1333.078237073