Molecule SMILES: C[NH2+]CC(C#N)C([O-])=O
Rotational constants A, B, C (GHz): 1.61449, 0.54507, 0.41513
Dipole moment mu (Debye): 4.4784
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 2508.3216
Zero-point vibrational energy (Hartree): 0.128239
Internal energy at 0 K (Hartree): -455.162749
Internal energy at 298.15 K (Hartree): -455.15305
Enthalpy at 298.15 K (Hartree): -455.152106
Free energy at 298.15 K (Hartree): -455.198576
Heat capacity at 298.15 K (cal/mol K): 33.909
Atomization energy at 0 K (kcal/mol): -1650.2388559251
Atomization energy at 298.15 K (kcal/mol): -1659.2611803271
Atomization enthalpy at 298.15 K (kcal/mol): -1668.7440963351
Atomization free energy at 298.15 K (kcal/mol): -1535.9644469531