Molecule SMILES: C1C2OC=NC3CN1C23
Rotational constants A, B, C (GHz): 2.81796, 2.17957, 1.53719
Dipole moment mu (Debye): 1.0573
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 868.1634
Zero-point vibrational energy (Hartree): 0.139952
Internal energy at 0 K (Hartree): -417.968188
Internal energy at 298.15 K (Hartree): -417.961929
Enthalpy at 298.15 K (Hartree): -417.960985
Free energy at 298.15 K (Hartree): -417.998864
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1664.825930139
Atomization energy at 298.15 K (kcal/mol): -1676.0075130101
Atomization enthalpy at 298.15 K (kcal/mol): -1685.490429018
Atomization free energy at 298.15 K (kcal/mol): -1547.5752459801