Molecule SMILES: N=C1COC(=N)C2CN12
Rotational constants A, B, C (GHz): 3.01562, 1.64104, 1.18119
Dipole moment mu (Debye): 1.7448
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1013.978
Zero-point vibrational energy (Hartree): 0.126524
Internal energy at 0 K (Hartree): -434.047419
Internal energy at 298.15 K (Hartree): -434.040051
Enthalpy at 298.15 K (Hartree): -434.039106
Free energy at 298.15 K (Hartree): -434.079661
Heat capacity at 298.15 K (cal/mol K): 28.151
Atomization energy at 0 K (kcal/mol): -1565.939924374
Atomization energy at 298.15 K (kcal/mol): -1575.536419511
Atomization enthalpy at 298.15 K (kcal/mol): -1584.425712005
Atomization free energy at 298.15 K (kcal/mol): -1456.049293276