Molecule SMILES: OC1CNC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.52589, 1.55605, 1.12742
Dipole moment mu (Debye): 1.9111
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1068.1083
Zero-point vibrational energy (Hartree): 0.127092
Internal energy at 0 K (Hartree): -471.261374
Internal energy at 298.15 K (Hartree): -471.253275
Enthalpy at 298.15 K (Hartree): -471.252331
Free energy at 298.15 K (Hartree): -471.294391
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1563.522759706
Atomization energy at 298.15 K (kcal/mol): -1572.659918255
Atomization enthalpy at 298.15 K (kcal/mol): -1581.549838258
Atomization free energy at 298.15 K (kcal/mol): -1453.8624244111