Molecule SMILES: CC(CC#N)OC(C)=O
Rotational constants A, B, C (GHz): 2.13375, 1.16453, 0.86529
Dipole moment mu (Debye): 3.8603
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1374.9488
Zero-point vibrational energy (Hartree): 0.14476
Internal energy at 0 K (Hartree): -439.148497
Internal energy at 298.15 K (Hartree): -439.138257
Enthalpy at 298.15 K (Hartree): -439.137313
Free energy at 298.15 K (Hartree): -439.184988
Heat capacity at 298.15 K (cal/mol K): 35.1
Atomization energy at 0 K (kcal/mol): -1789.8997690011
Atomization energy at 298.15 K (kcal/mol): -1799.4717912871
Atomization enthalpy at 298.15 K (kcal/mol): -1809.5477033001
Atomization free energy at 298.15 K (kcal/mol): -1669.664652038