Molecule SMILES: CCN(C=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.48735, 1.37699, 0.95389
Dipole moment mu (Debye): 5.9772
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1195.0501
Zero-point vibrational energy (Hartree): 0.110968
Internal energy at 0 K (Hartree): -453.994739
Internal energy at 298.15 K (Hartree): -453.985468
Enthalpy at 298.15 K (Hartree): -453.984524
Free energy at 298.15 K (Hartree): -454.029583
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1545.153688749
Atomization energy at 298.15 K (kcal/mol): -1552.667481515
Atomization enthalpy at 298.15 K (kcal/mol): -1560.9644055131
Atomization free energy at 298.15 K (kcal/mol): -1443.633400202