Molecule SMILES: CC(O)(CN1CC1)C#C
Rotational constants A, B, C (GHz): 3.25521, 0.96972, 0.92387
Dipole moment mu (Debye): 3.0662
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1367.6557
Zero-point vibrational energy (Hartree): 0.168013
Internal energy at 0 K (Hartree): -403.077261
Internal energy at 298.15 K (Hartree): -403.06741
Enthalpy at 298.15 K (Hartree): -403.066466
Free energy at 298.15 K (Hartree): -403.111807
Heat capacity at 298.15 K (cal/mol K): 37.223
Atomization energy at 0 K (kcal/mol): -1881.531770726
Atomization energy at 298.15 K (kcal/mol): -1893.12562701
Atomization enthalpy at 298.15 K (kcal/mol): -1904.387531033
Atomization free energy at 298.15 K (kcal/mol): -1746.961210658