Molecule SMILES: CC(NC=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.89135, 0.91817, 0.8661
Dipole moment mu (Debye): 4.0872
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1377.0394
Zero-point vibrational energy (Hartree): 0.134282
Internal energy at 0 K (Hartree): -455.177982
Internal energy at 298.15 K (Hartree): -455.168004
Enthalpy at 298.15 K (Hartree): -455.16706
Free energy at 298.15 K (Hartree): -455.214105
Heat capacity at 298.15 K (cal/mol K): 34.699
Atomization energy at 0 K (kcal/mol): -1659.797700522
Atomization energy at 298.15 K (kcal/mol): -1668.644949913
Atomization enthalpy at 298.15 K (kcal/mol): -1678.127865921
Atomization free energy at 298.15 K (kcal/mol): -1545.709034214