Molecule SMILES: CNC(=O)NCC1CN1
Rotational constants A, B, C (GHz): 3.98092, 0.85504, 0.7792
Dipole moment mu (Debye): 3.915
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1529.1391
Zero-point vibrational energy (Hartree): 0.171762
Internal energy at 0 K (Hartree): -436.474241
Internal energy at 298.15 K (Hartree): -436.464208
Enthalpy at 298.15 K (Hartree): -436.463264
Free energy at 298.15 K (Hartree): -436.510057
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1833.089330944
Atomization energy at 298.15 K (kcal/mol): -1844.567725572
Atomization enthalpy at 298.15 K (kcal/mol): -1855.829629595
Atomization free energy at 298.15 K (kcal/mol): -1698.699493468