Molecule SMILES: CC(=O)C1OC1CC#N
Rotational constants A, B, C (GHz): 3.46335, 0.87056, 0.85122
Dipole moment mu (Debye): 2.4375
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1383.6001
Zero-point vibrational energy (Hartree): 0.121316
Internal energy at 0 K (Hartree): -437.891978
Internal energy at 298.15 K (Hartree): -437.882593
Enthalpy at 298.15 K (Hartree): -437.881649
Free energy at 298.15 K (Hartree): -437.927668
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1629.2744077441
Atomization energy at 298.15 K (kcal/mol): -1637.605844737
Atomization enthalpy at 298.15 K (kcal/mol): -1646.49576474
Atomization free energy at 298.15 K (kcal/mol): -1521.907617844