Molecule SMILES: C1C2OC=NC3CNC123
Rotational constants A, B, C (GHz): 2.68473, 2.01578, 1.36747
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 935.8505
Zero-point vibrational energy (Hartree): 0.138833
Internal energy at 0 K (Hartree): -417.970473
Internal energy at 298.15 K (Hartree): -417.963669
Enthalpy at 298.15 K (Hartree): -417.962725
Free energy at 298.15 K (Hartree): -418.001532
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1666.2597882041
Atomization energy at 298.15 K (kcal/mol): -1677.09937867
Atomization enthalpy at 298.15 K (kcal/mol): -1686.582294678
Atomization free energy at 298.15 K (kcal/mol): -1549.249439992