Molecule SMILES: C1C2(CNC(=O)N1)CO2
Rotational constants A, B, C (GHz): 3.81161, 1.23938, 1.06822
Dipole moment mu (Debye): 4.8716
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1120.2088
Zero-point vibrational energy (Hartree): 0.137897
Internal energy at 0 K (Hartree): -455.168843
Internal energy at 298.15 K (Hartree): -455.160745
Enthalpy at 298.15 K (Hartree): -455.159801
Free energy at 298.15 K (Hartree): -455.202172
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1654.062895771
Atomization energy at 298.15 K (kcal/mol): -1664.089862082
Atomization enthalpy at 298.15 K (kcal/mol): -1673.57277809
Atomization free energy at 298.15 K (kcal/mol): -1538.2209693171