Molecule SMILES: CCN1CC1CCC#C
Rotational constants A, B, C (GHz): 3.25065, 0.73503, 0.64534
Dipole moment mu (Debye): 0.762
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1789.8185
Zero-point vibrational energy (Hartree): 0.191886
Internal energy at 0 K (Hartree): -367.15105
Internal energy at 298.15 K (Hartree): -367.140676
Enthalpy at 298.15 K (Hartree): -367.139732
Free energy at 298.15 K (Hartree): -367.187189
Heat capacity at 298.15 K (cal/mol K): 37.944
Atomization energy at 0 K (kcal/mol): -2064.168265176
Atomization energy at 298.15 K (kcal/mol): -2077.21166725
Atomization enthalpy at 298.15 K (kcal/mol): -2089.659563283
Atomization free energy at 298.15 K (kcal/mol): -1917.482388845