Molecule SMILES: CN1C(C#N)C1C(C)=O
Rotational constants A, B, C (GHz): 2.30472, 1.38595, 1.16816
Dipole moment mu (Debye): 4.8174
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1143.5099
Zero-point vibrational energy (Hartree): 0.13347
Internal energy at 0 K (Hartree): -418.002923
Internal energy at 298.15 K (Hartree): -417.993385
Enthalpy at 298.15 K (Hartree): -417.992441
Free energy at 298.15 K (Hartree): -418.03771
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1686.622455254
Atomization energy at 298.15 K (kcal/mol): -1695.746436114
Atomization enthalpy at 298.15 K (kcal/mol): -1705.229352122
Atomization free energy at 298.15 K (kcal/mol): -1571.951460594