Molecule SMILES: CN=CNC(=O)N1CC1
Rotational constants A, B, C (GHz): 5.33468, 0.72207, 0.65828
Dipole moment mu (Debye): 2.2736
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1712.7682
Zero-point vibrational energy (Hartree): 0.147173
Internal energy at 0 K (Hartree): -435.278494
Internal energy at 298.15 K (Hartree): -435.269067
Enthalpy at 298.15 K (Hartree): -435.268123
Free energy at 298.15 K (Hartree): -435.313686
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1710.598946635
Atomization energy at 298.15 K (kcal/mol): -1720.680506229
Atomization enthalpy at 298.15 K (kcal/mol): -1730.756418242
Atomization free energy at 298.15 K (kcal/mol): -1589.188505315