Molecule SMILES: C1C(=O)NCC(=O)N1
Rotational constants A, B, C (GHz): 4.91403, 1.57199, 1.22151
Dipole moment mu (Debye): 0.7881
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 913.8824
Zero-point vibrational energy (Hartree): 0.109682
Internal energy at 0 K (Hartree): -415.930102
Internal energy at 298.15 K (Hartree): -415.922965
Enthalpy at 298.15 K (Hartree): -415.922021
Free energy at 298.15 K (Hartree): -415.962164
Heat capacity at 298.15 K (cal/mol K): 25.68
Atomization energy at 0 K (kcal/mol): -1408.441440464
Atomization energy at 298.15 K (kcal/mol): -1416.405157183
Atomization enthalpy at 298.15 K (kcal/mol): -1424.109712685
Atomization free energy at 298.15 K (kcal/mol): -1314.302540284