Molecule SMILES: C1OC1C1=NCC2CN12
Rotational constants A, B, C (GHz): 4.07518, 1.19922, 1.05238
Dipole moment mu (Debye): 3.17
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1149.4112
Zero-point vibrational energy (Hartree): 0.137301
Internal energy at 0 K (Hartree): -417.960521
Internal energy at 298.15 K (Hartree): -417.953077
Enthalpy at 298.15 K (Hartree): -417.952133
Free energy at 298.15 K (Hartree): -417.993377
Heat capacity at 298.15 K (cal/mol K): 28.014
Atomization energy at 0 K (kcal/mol): -1660.0148186361
Atomization energy at 298.15 K (kcal/mol): -1670.4528033421
Atomization enthalpy at 298.15 K (kcal/mol): -1679.93571935
Atomization free energy at 298.15 K (kcal/mol): -1544.1321040971