Molecule SMILES: CC(CCN1CC1)C#C
Rotational constants A, B, C (GHz): 3.87658, 0.68918, 0.61054
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1848.8686
Zero-point vibrational energy (Hartree): 0.192086
Internal energy at 0 K (Hartree): -367.148559
Internal energy at 298.15 K (Hartree): -367.138253
Enthalpy at 298.15 K (Hartree): -367.137309
Free energy at 298.15 K (Hartree): -367.184585
Heat capacity at 298.15 K (cal/mol K): 37.785
Atomization energy at 0 K (kcal/mol): -2062.605140257
Atomization energy at 298.15 K (kcal/mol): -2075.6912129431
Atomization enthalpy at 298.15 K (kcal/mol): -2088.139108976
Atomization free energy at 298.15 K (kcal/mol): -1915.8483554091