Molecule SMILES: CC(O)(CNC=O)C#N
Rotational constants A, B, C (GHz): 3.06356, 0.93101, 0.87324
Dipole moment mu (Debye): 3.9911
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1355.6324
Zero-point vibrational energy (Hartree): 0.133834
Internal energy at 0 K (Hartree): -455.180459
Internal energy at 298.15 K (Hartree): -455.170469
Enthalpy at 298.15 K (Hartree): -455.169524
Free energy at 298.15 K (Hartree): -455.216248
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -1661.352040315
Atomization energy at 298.15 K (kcal/mol): -1670.191759598
Atomization enthalpy at 298.15 K (kcal/mol): -1679.674048097
Atomization free energy at 298.15 K (kcal/mol): -1547.053786001