Molecule SMILES: OC(C#N)C(=O)C1CC1
Rotational constants A, B, C (GHz): 2.65117, 1.1882, 0.91498
Dipole moment mu (Debye): 4.3295
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1260.4323
Zero-point vibrational energy (Hartree): 0.122893
Internal energy at 0 K (Hartree): -437.897308
Internal energy at 298.15 K (Hartree): -437.888407
Enthalpy at 298.15 K (Hartree): -437.887463
Free energy at 298.15 K (Hartree): -437.931927
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1632.619030714
Atomization energy at 298.15 K (kcal/mol): -1641.254182063
Atomization enthalpy at 298.15 K (kcal/mol): -1650.144102066
Atomization free energy at 298.15 K (kcal/mol): -1524.580178675