Molecule SMILES: OC1CC(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.32, 1.10586, 0.90929
Dipole moment mu (Debye): 2.7196
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1229.9264
Zero-point vibrational energy (Hartree): 0.124462
Internal energy at 0 K (Hartree): -437.926225
Internal energy at 298.15 K (Hartree): -437.917894
Enthalpy at 298.15 K (Hartree): -437.91695
Free energy at 298.15 K (Hartree): -437.959736
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1650.7647084671
Atomization energy at 298.15 K (kcal/mol): -1659.7575399461
Atomization enthalpy at 298.15 K (kcal/mol): -1668.647459949
Atomization free energy at 298.15 K (kcal/mol): -1542.0305764561