Molecule SMILES: CC1=NC(=N)OC(=O)N1
Rotational constants A, B, C (GHz): 2.10294, 1.91861, 1.00959
Dipole moment mu (Debye): 4.6188
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1098.6374
Zero-point vibrational energy (Hartree): 0.101644
Internal energy at 0 K (Hartree): -470.084607
Internal energy at 298.15 K (Hartree): -470.076748
Enthalpy at 298.15 K (Hartree): -470.075803
Free energy at 298.15 K (Hartree): -470.117627
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1452.942496217
Atomization energy at 298.15 K (kcal/mol): -1460.453151438
Atomization enthalpy at 298.15 K (kcal/mol): -1468.156451922
Atomization free energy at 298.15 K (kcal/mol): -1356.6550052211