Molecule SMILES: N=C1NC(=N)OC(=O)N1
Rotational constants A, B, C (GHz): 2.09559, 1.99978, 1.02328
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1055.4652
Zero-point vibrational energy (Hartree): 0.09175
Internal energy at 0 K (Hartree): -486.143254
Internal energy at 298.15 K (Hartree): -486.135877
Enthalpy at 298.15 K (Hartree): -486.134933
Free energy at 298.15 K (Hartree): -486.175722
Heat capacity at 298.15 K (cal/mol K): 27.375
Atomization energy at 0 K (kcal/mol): -1341.139845196
Atomization energy at 298.15 K (kcal/mol): -1348.063779502
Atomization enthalpy at 298.15 K (kcal/mol): -1355.17471149
Atomization free energy at 298.15 K (kcal/mol): -1250.883343199