Molecule SMILES: C(#N)C(=O)n1nnnn1
Rotational constants A, B, C (GHz): 3.89033, 1.36214, 1.00889
Dipole moment mu (Debye): 0.7842
Isotropic polarizability alpha (Bohr^3): 56.82
HOMO energy (Hartree): -0.3478
LUMO energy (Hartree): -0.1525
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1013.5861
Zero-point vibrational energy (Hartree): 0.041642
Internal energy at 0 K (Hartree): -479.78426
Internal energy at 298.15 K (Hartree): -479.777337
Enthalpy at 298.15 K (Hartree): -479.776392
Free energy at 298.15 K (Hartree): -479.816642
Heat capacity at 298.15 K (cal/mol K): 23.049
Atomization energy at 0 K (kcal/mol): -955.678009239
Atomization energy at 298.15 K (kcal/mol): -959.331994146
Atomization enthalpy at 298.15 K (kcal/mol): -964.070314605
Atomization free energy at 298.15 K (kcal/mol): -891.749274846