Molecule SMILES: CC(C)(C#N)OCC=O
Rotational constants A, B, C (GHz): 3.15815, 0.81981, 0.7624
Dipole moment mu (Debye): 3.6481
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1520.872
Zero-point vibrational energy (Hartree): 0.142608
Internal energy at 0 K (Hartree): -439.093481
Internal energy at 298.15 K (Hartree): -439.082878
Enthalpy at 298.15 K (Hartree): -439.081934
Free energy at 298.15 K (Hartree): -439.130659
Heat capacity at 298.15 K (cal/mol K): 36.221
Atomization energy at 0 K (kcal/mol): -1755.3767338571
Atomization energy at 298.15 K (kcal/mol): -1764.720970376
Atomization enthalpy at 298.15 K (kcal/mol): -1774.796882389
Atomization free energy at 298.15 K (kcal/mol): -1635.572715577