Molecule SMILES: CN(CC#N)C(=O)CO
Rotational constants A, B, C (GHz): 3.5463, 0.87772, 0.77876
Dipole moment mu (Debye): 3.7449
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1443.458
Zero-point vibrational energy (Hartree): 0.134378
Internal energy at 0 K (Hartree): -455.174809
Internal energy at 298.15 K (Hartree): -455.164849
Enthalpy at 298.15 K (Hartree): -455.163905
Free energy at 298.15 K (Hartree): -455.211028
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1657.806614465
Atomization energy at 298.15 K (kcal/mol): -1666.665159018
Atomization enthalpy at 298.15 K (kcal/mol): -1676.148075026
Atomization free energy at 298.15 K (kcal/mol): -1543.778189021