Molecule SMILES: CC(O)C(NC=O)C#N
Rotational constants A, B, C (GHz): 2.21759, 1.12709, 0.9543
Dipole moment mu (Debye): 3.3777
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1300.412
Zero-point vibrational energy (Hartree): 0.134372
Internal energy at 0 K (Hartree): -455.181982
Internal energy at 298.15 K (Hartree): -455.172129
Enthalpy at 298.15 K (Hartree): -455.171184
Free energy at 298.15 K (Hartree): -455.217561
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1662.3077365221
Atomization energy at 298.15 K (kcal/mol): -1671.2334245381
Atomization enthalpy at 298.15 K (kcal/mol): -1680.715713037
Atomization free energy at 298.15 K (kcal/mol): -1547.877705318