Molecule SMILES: C(C=O)C(=O)NCC#N
Rotational constants A, B, C (GHz): 5.34809, 0.64178, 0.61383
Dipole moment mu (Debye): 1.5802
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1717.7584
Zero-point vibrational energy (Hartree): 0.110558
Internal energy at 0 K (Hartree): -453.991177
Internal energy at 298.15 K (Hartree): -453.981619
Enthalpy at 298.15 K (Hartree): -453.980675
Free energy at 298.15 K (Hartree): -454.027983
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1542.918501691
Atomization energy at 298.15 K (kcal/mol): -1550.252199374
Atomization enthalpy at 298.15 K (kcal/mol): -1558.549123372
Atomization free energy at 298.15 K (kcal/mol): -1442.629385802