Molecule SMILES: OC1CC(C#N)C(=O)C1
Rotational constants A, B, C (GHz): 2.78142, 1.20738, 0.8979
Dipole moment mu (Debye): 5.9687
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1236.5672
Zero-point vibrational energy (Hartree): 0.123856
Internal energy at 0 K (Hartree): -437.925014
Internal energy at 298.15 K (Hartree): -437.916554
Enthalpy at 298.15 K (Hartree): -437.91561
Free energy at 298.15 K (Hartree): -437.958686
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1650.004795068
Atomization energy at 298.15 K (kcal/mol): -1658.916677886
Atomization enthalpy at 298.15 K (kcal/mol): -1667.806597889
Atomization free energy at 298.15 K (kcal/mol): -1541.371692006