Molecule SMILES: C1CNC(=O)NC(=O)N1
Rotational constants A, B, C (GHz): 2.31498, 1.66948, 1.00546
Dipole moment mu (Debye): 5.6281
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1116.3588
Zero-point vibrational energy (Hartree): 0.1282
Internal energy at 0 K (Hartree): -471.289932
Internal energy at 298.15 K (Hartree): -471.281905
Enthalpy at 298.15 K (Hartree): -471.28096
Free energy at 298.15 K (Hartree): -471.32363
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1581.4431617281
Atomization energy at 298.15 K (kcal/mol): -1590.6255009251
Atomization enthalpy at 298.15 K (kcal/mol): -1599.514793419
Atomization free energy at 298.15 K (kcal/mol): -1472.210160062