Molecule SMILES: c1c(ocn1)NC(=O)N
Rotational constants A, B, C (GHz): 5.09045, 0.98272, 0.91951
Dipole moment mu (Debye): 4.6345
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1233.4694
Zero-point vibrational energy (Hartree): 0.102489
Internal energy at 0 K (Hartree): -470.06564
Internal energy at 298.15 K (Hartree): -470.05763
Enthalpy at 298.15 K (Hartree): -470.056686
Free energy at 298.15 K (Hartree): -470.099403
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1441.040533014
Atomization energy at 298.15 K (kcal/mol): -1448.4564343761
Atomization enthalpy at 298.15 K (kcal/mol): -1456.160362369
Atomization free energy at 298.15 K (kcal/mol): -1345.219281205