Molecule SMILES: C(=O)N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 3.32207, 1.75251, 1.17727
Dipole moment mu (Debye): 5.3061
Isotropic polarizability alpha (Bohr^3): 53.61
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 923.8636
Zero-point vibrational energy (Hartree): 0.082512
Internal energy at 0 K (Hartree): -451.863514
Internal energy at 298.15 K (Hartree): -451.855572
Enthalpy at 298.15 K (Hartree): -451.854628
Free energy at 298.15 K (Hartree): -451.89638
Heat capacity at 298.15 K (cal/mol K): 27.181
Atomization energy at 0 K (kcal/mol): -1230.323638323
Atomization energy at 298.15 K (kcal/mol): -1236.0044773
Atomization enthalpy at 298.15 K (kcal/mol): -1242.523040792
Atomization free energy at 298.15 K (kcal/mol): -1149.804193479