Molecule SMILES: CNC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.73331, 1.92013, 1.77953
Dipole moment mu (Debye): 1.4476
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 808.4981
Zero-point vibrational energy (Hartree): 0.132342
Internal energy at 0 K (Hartree): -379.894299
Internal energy at 298.15 K (Hartree): -379.887307
Enthalpy at 298.15 K (Hartree): -379.886363
Free energy at 298.15 K (Hartree): -379.925562
Heat capacity at 298.15 K (cal/mol K): 26.231
Atomization energy at 0 K (kcal/mol): -1522.307968586
Atomization energy at 298.15 K (kcal/mol): -1532.140407107
Atomization enthalpy at 298.15 K (kcal/mol): -1541.030954619
Atomization free energy at 298.15 K (kcal/mol): -1414.552750615