Molecule SMILES: C(C#N)NC(=O)CO
Rotational constants A, B, C (GHz): 6.24465, 0.89297, 0.84357
Dipole moment mu (Debye): 4.252
Isotropic polarizability alpha (Bohr^3): 60.17
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1293.1131
Zero-point vibrational energy (Hartree): 0.105594
Internal energy at 0 K (Hartree): -415.882939
Internal energy at 298.15 K (Hartree): -415.873898
Enthalpy at 298.15 K (Hartree): -415.872954
Free energy at 298.15 K (Hartree): -415.918453
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1378.8462334971
Atomization energy at 298.15 K (kcal/mol): -1385.61517308
Atomization enthalpy at 298.15 K (kcal/mol): -1393.319728582
Atomization free energy at 298.15 K (kcal/mol): -1286.873494385