Molecule SMILES: C(#N)C(=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.13332, 1.12308, 0.96427
Dipole moment mu (Debye): 4.7767
Isotropic polarizability alpha (Bohr^3): 58.29
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.1331
HOMO-LUMO gap (Hartree): 0.1419
Electronic spatial extent r2 (Bohr^2): 1163.8912
Zero-point vibrational energy (Hartree): 0.063181
Internal energy at 0 K (Hartree): -488.722037
Internal energy at 298.15 K (Hartree): -488.713029
Enthalpy at 298.15 K (Hartree): -488.712084
Free energy at 298.15 K (Hartree): -488.757386
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1238.0401164961
Atomization energy at 298.15 K (kcal/mol): -1242.164105644
Atomization enthalpy at 298.15 K (kcal/mol): -1248.088418113
Atomization free energy at 298.15 K (kcal/mol): -1163.322619866