Molecule SMILES: C1COC(=O)NC(=N1)N
Rotational constants A, B, C (GHz): 2.39471, 1.66183, 1.02942
Dipole moment mu (Debye): 3.5217
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1106.5255
Zero-point vibrational energy (Hartree): 0.127172
Internal energy at 0 K (Hartree): -471.256601
Internal energy at 298.15 K (Hartree): -471.248669
Enthalpy at 298.15 K (Hartree): -471.247725
Free energy at 298.15 K (Hartree): -471.289514
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1560.527659249
Atomization energy at 298.15 K (kcal/mol): -1569.769611801
Atomization enthalpy at 298.15 K (kcal/mol): -1578.659531804
Atomization free energy at 298.15 K (kcal/mol): -1450.802063018