Molecule SMILES: CNC(=O)C(O)CC#N
Rotational constants A, B, C (GHz): 3.50439, 0.85032, 0.72967
Dipole moment mu (Debye): 6.3207
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1517.1324
Zero-point vibrational energy (Hartree): 0.134614
Internal energy at 0 K (Hartree): -455.189107
Internal energy at 298.15 K (Hartree): -455.179026
Enthalpy at 298.15 K (Hartree): -455.178082
Free energy at 298.15 K (Hartree): -455.225519
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -1666.778738147
Atomization energy at 298.15 K (kcal/mol): -1675.561354111
Atomization enthalpy at 298.15 K (kcal/mol): -1685.044270119
Atomization free energy at 298.15 K (kcal/mol): -1552.87142194