Molecule SMILES: C1C(=O)NC(=N1)N
Rotational constants A, B, C (GHz): 6.59712, 2.22152, 1.68313
Dipole moment mu (Debye): 3.8761
Isotropic polarizability alpha (Bohr^3): 52.23
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 684.1636
Zero-point vibrational energy (Hartree): 0.092292
Internal energy at 0 K (Hartree): -356.752533
Internal energy at 298.15 K (Hartree): -356.746438
Enthalpy at 298.15 K (Hartree): -356.745494
Free energy at 298.15 K (Hartree): -356.78226
Heat capacity at 298.15 K (cal/mol K): 22.81
Atomization energy at 0 K (kcal/mol): -1188.93502721
Atomization energy at 298.15 K (kcal/mol): -1195.77487531
Atomization enthalpy at 298.15 K (kcal/mol): -1202.294066311
Atomization free energy at 298.15 K (kcal/mol): -1109.091409559