Molecule SMILES: OC12CN(C1)CC(=O)C2
Rotational constants A, B, C (GHz): 2.85755, 1.55328, 1.20053
Dipole moment mu (Debye): 1.7669
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1038.8303
Zero-point vibrational energy (Hartree): 0.148046
Internal energy at 0 K (Hartree): -439.076034
Internal energy at 298.15 K (Hartree): -439.068321
Enthalpy at 298.15 K (Hartree): -439.067377
Free energy at 298.15 K (Hartree): -439.108141
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1744.428584334
Atomization energy at 298.15 K (kcal/mol): -1755.5863218631
Atomization enthalpy at 298.15 K (kcal/mol): -1765.662233876
Atomization free energy at 298.15 K (kcal/mol): -1621.442467915