Molecule SMILES: N=C1CNC(=O)N1
Rotational constants A, B, C (GHz): 6.49521, 2.26687, 1.69974
Dipole moment mu (Debye): 1.1199
Isotropic polarizability alpha (Bohr^3): 52.81
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 676.3686
Zero-point vibrational energy (Hartree): 0.092687
Internal energy at 0 K (Hartree): -356.758284
Internal energy at 298.15 K (Hartree): -356.752146
Enthalpy at 298.15 K (Hartree): -356.751201
Free energy at 298.15 K (Hartree): -356.788406
Heat capacity at 298.15 K (cal/mol K): 22.247
Atomization energy at 0 K (kcal/mol): -1192.543831469
Atomization energy at 298.15 K (kcal/mol): -1199.356696682
Atomization enthalpy at 298.15 K (kcal/mol): -1205.875260174
Atomization free energy at 298.15 K (kcal/mol): -1112.948079873