Molecule SMILES: CCC#CCN1CC1
Rotational constants A, B, C (GHz): 4.61711, 0.9033, 0.85572
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1429.9155
Zero-point vibrational energy (Hartree): 0.164564
Internal energy at 0 K (Hartree): -327.868963
Internal energy at 298.15 K (Hartree): -327.859808
Enthalpy at 298.15 K (Hartree): -327.858864
Free energy at 298.15 K (Hartree): -327.904149
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -1791.3468047551
Atomization energy at 298.15 K (kcal/mol): -1802.488854559
Atomization enthalpy at 298.15 K (kcal/mol): -1813.158390086
Atomization free energy at 298.15 K (kcal/mol): -1666.5609925241