Molecule SMILES: C#CCN1CC2OCC12
Rotational constants A, B, C (GHz): 4.7723, 0.94381, 0.88498
Dipole moment mu (Debye): 2.0389
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1324.7846
Zero-point vibrational energy (Hartree): 0.146587
Internal energy at 0 K (Hartree): -401.848962
Internal energy at 298.15 K (Hartree): -401.840661
Enthalpy at 298.15 K (Hartree): -401.839716
Free energy at 298.15 K (Hartree): -401.882348
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1738.614713449
Atomization energy at 298.15 K (kcal/mol): -1749.4041031951
Atomization enthalpy at 298.15 K (kcal/mol): -1759.479387699
Atomization free energy at 298.15 K (kcal/mol): -1616.687204713