Molecule SMILES: c1coc(n1)NC=N
Rotational constants A, B, C (GHz): 6.2125, 1.45952, 1.18186
Dipole moment mu (Debye): 3.5362
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 944.0356
Zero-point vibrational energy (Hartree): 0.097477
Internal energy at 0 K (Hartree): -394.805018
Internal energy at 298.15 K (Hartree): -394.798165
Enthalpy at 298.15 K (Hartree): -394.797221
Free energy at 298.15 K (Hartree): -394.836808
Heat capacity at 298.15 K (cal/mol K): 24.542
Atomization energy at 0 K (kcal/mol): -1318.021786127
Atomization energy at 298.15 K (kcal/mol): -1325.275162658
Atomization enthalpy at 298.15 K (kcal/mol): -1332.386722155
Atomization free energy at 298.15 K (kcal/mol): -1230.345601138