Molecule SMILES: OC1=CNC(=N1)C1CN1
Rotational constants A, B, C (GHz): 4.00441, 1.09616, 0.9169
Dipole moment mu (Debye): 2.2866
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1236.0607
Zero-point vibrational energy (Hartree): 0.126882
Internal energy at 0 K (Hartree): -434.079997
Internal energy at 298.15 K (Hartree): -434.072194
Enthalpy at 298.15 K (Hartree): -434.07125
Free energy at 298.15 K (Hartree): -434.112815
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1586.382912576
Atomization energy at 298.15 K (kcal/mol): -1595.7064412981
Atomization enthalpy at 298.15 K (kcal/mol): -1604.596361301
Atomization free energy at 298.15 K (kcal/mol): -1476.853726662