Molecule SMILES: C(C#N)C(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.45903, 1.25989, 1.02186
Dipole moment mu (Debye): 3.7616
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1149.0623
Zero-point vibrational energy (Hartree): 0.0969
Internal energy at 0 K (Hartree): -473.842915
Internal energy at 298.15 K (Hartree): -473.833634
Enthalpy at 298.15 K (Hartree): -473.832689
Free energy at 298.15 K (Hartree): -473.877706
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1462.1537008281
Atomization energy at 298.15 K (kcal/mol): -1468.7726657601
Atomization enthalpy at 298.15 K (kcal/mol): -1476.4759662441
Atomization free energy at 298.15 K (kcal/mol): -1367.337718437