Molecule SMILES: COC(CN1CC1)C#C
Rotational constants A, B, C (GHz): 2.82488, 1.02111, 0.79098
Dipole moment mu (Debye): 0.4798
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1466.899
Zero-point vibrational energy (Hartree): 0.168162
Internal energy at 0 K (Hartree): -403.06299
Internal energy at 298.15 K (Hartree): -403.052959
Enthalpy at 298.15 K (Hartree): -403.052014
Free energy at 298.15 K (Hartree): -403.098492
Heat capacity at 298.15 K (cal/mol K): 36.092
Atomization energy at 0 K (kcal/mol): -1872.576589787
Atomization energy at 298.15 K (kcal/mol): -1884.057494451
Atomization enthalpy at 298.15 K (kcal/mol): -1895.318770965
Atomization free energy at 298.15 K (kcal/mol): -1738.605928323