Molecule SMILES: CC1OC1(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.17911, 1.51333, 1.0588
Dipole moment mu (Debye): 5.0902
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1160.9061
Zero-point vibrational energy (Hartree): 0.120365
Internal energy at 0 K (Hartree): -437.896818
Internal energy at 298.15 K (Hartree): -437.887181
Enthalpy at 298.15 K (Hartree): -437.886237
Free energy at 298.15 K (Hartree): -437.93178
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1632.311551304
Atomization energy at 298.15 K (kcal/mol): -1640.4848560291
Atomization enthalpy at 298.15 K (kcal/mol): -1649.374776032
Atomization free energy at 298.15 K (kcal/mol): -1524.4879348521