Molecule SMILES: CC([NH3+])C(C#N)C([O-])=O
Rotational constants A, B, C (GHz): 1.84797, 1.66294, 0.90901
Dipole moment mu (Debye): 7.9699
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1233.0717
Zero-point vibrational energy (Hartree): 0.135482
Internal energy at 0 K (Hartree): -455.19303
Internal energy at 298.15 K (Hartree): -455.18377
Enthalpy at 298.15 K (Hartree): -455.182826
Free energy at 298.15 K (Hartree): -455.227448
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1669.2404559541
Atomization energy at 298.15 K (kcal/mol): -1678.5382568071
Atomization enthalpy at 298.15 K (kcal/mol): -1688.021172815
Atomization free energy at 298.15 K (kcal/mol): -1554.0818868011