Molecule SMILES: CC(C[NH3+])[N-]C(=O)C#N
Rotational constants A, B, C (GHz): 2.46997, 1.01996, 0.76928
Dipole moment mu (Debye): 6.6463
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1463.8202
Zero-point vibrational energy (Hartree): 0.147463
Internal energy at 0 K (Hartree): -435.300565
Internal energy at 298.15 K (Hartree): -435.290597
Enthalpy at 298.15 K (Hartree): -435.289653
Free energy at 298.15 K (Hartree): -435.335984
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -1724.448697774
Atomization energy at 298.15 K (kcal/mol): -1734.1907749991
Atomization enthalpy at 298.15 K (kcal/mol): -1744.2666870121
Atomization free energy at 298.15 K (kcal/mol): -1603.1807009971