Molecule SMILES: C(CO)N(CC#N)C=O
Rotational constants A, B, C (GHz): 2.06535, 1.17803, 0.82672
Dipole moment mu (Debye): 5.0546
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1360.7938
Zero-point vibrational energy (Hartree): 0.134663
Internal energy at 0 K (Hartree): -455.167387
Internal energy at 298.15 K (Hartree): -455.157539
Enthalpy at 298.15 K (Hartree): -455.156595
Free energy at 298.15 K (Hartree): -455.20367
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1653.1492426671
Atomization energy at 298.15 K (kcal/mol): -1662.078068228
Atomization enthalpy at 298.15 K (kcal/mol): -1671.560984236
Atomization free energy at 298.15 K (kcal/mol): -1539.160977799