Molecule SMILES: CC(=O)NC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.4758, 1.00101, 0.78097
Dipole moment mu (Debye): 2.8624
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1382.4071
Zero-point vibrational energy (Hartree): 0.111202
Internal energy at 0 K (Hartree): -491.1811
Internal energy at 298.15 K (Hartree): -491.171608
Enthalpy at 298.15 K (Hartree): -491.170664
Free energy at 298.15 K (Hartree): -491.216489
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1525.4210407351
Atomization energy at 298.15 K (kcal/mol): -1532.795526503
Atomization enthalpy at 298.15 K (kcal/mol): -1541.092450501
Atomization free energy at 298.15 K (kcal/mol): -1423.9867209211