Molecule SMILES: c1nc(no1)OC(=O)N
Rotational constants A, B, C (GHz): 5.17332, 1.04839, 0.98572
Dipole moment mu (Debye): 2.3922
Isotropic polarizability alpha (Bohr^3): 56.07
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1140.816
Zero-point vibrational energy (Hartree): 0.077814
Internal energy at 0 K (Hartree): -505.972993
Internal energy at 298.15 K (Hartree): -505.965312
Enthalpy at 298.15 K (Hartree): -505.964368
Free energy at 298.15 K (Hartree): -506.006516
Heat capacity at 298.15 K (cal/mol K): 26.528
Atomization energy at 0 K (kcal/mol): -1246.570473842
Atomization energy at 298.15 K (kcal/mol): -1252.415092668
Atomization enthalpy at 298.15 K (kcal/mol): -1258.933028651
Atomization free energy at 298.15 K (kcal/mol): -1163.713557973