Molecule SMILES: N=C1OC=CC(=N)C=N1
Rotational constants A, B, C (GHz): 3.21739, 1.47432, 1.09987
Dipole moment mu (Debye): 1.9895
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1047.7073
Zero-point vibrational energy (Hartree): 0.10251
Internal energy at 0 K (Hartree): -432.866654
Internal energy at 298.15 K (Hartree): -432.859391
Enthalpy at 298.15 K (Hartree): -432.858447
Free energy at 298.15 K (Hartree): -432.898963
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1452.850879903
Atomization energy at 298.15 K (kcal/mol): -1460.736157997
Atomization enthalpy at 298.15 K (kcal/mol): -1468.44008599
Atomization free energy at 298.15 K (kcal/mol): -1356.37325368