Molecule SMILES: [NH3+]CCC(C#N)C([O-])=O
Rotational constants A, B, C (GHz): 1.93475, 1.4272, 1.10688
Dipole moment mu (Debye): 6.898
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1169.1576
Zero-point vibrational energy (Hartree): 0.136531
Internal energy at 0 K (Hartree): -455.191445
Internal energy at 298.15 K (Hartree): -455.182318
Enthalpy at 298.15 K (Hartree): -455.181373
Free energy at 298.15 K (Hartree): -455.226051
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1668.245854189
Atomization energy at 298.15 K (kcal/mol): -1677.6271137391
Atomization enthalpy at 298.15 K (kcal/mol): -1687.1094022381
Atomization free energy at 298.15 K (kcal/mol): -1553.2052567281