Molecule SMILES: CC(C#N)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.48559, 1.11277, 1.01016
Dipole moment mu (Debye): 5.127
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1226.2134
Zero-point vibrational energy (Hartree): 0.110102
Internal energy at 0 K (Hartree): -453.986092
Internal energy at 298.15 K (Hartree): -453.976688
Enthalpy at 298.15 K (Hartree): -453.975744
Free energy at 298.15 K (Hartree): -454.021079
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1539.727618426
Atomization energy at 298.15 K (kcal/mol): -1547.1579524951
Atomization enthalpy at 298.15 K (kcal/mol): -1555.454876493
Atomization free energy at 298.15 K (kcal/mol): -1438.297063666