Molecule SMILES: CCN1CC1CC#C
Rotational constants A, B, C (GHz): 3.32792, 1.28565, 1.01427
Dipole moment mu (Debye): 1.1783
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1196.534
Zero-point vibrational energy (Hartree): 0.163374
Internal energy at 0 K (Hartree): -327.861867
Internal energy at 298.15 K (Hartree): -327.852816
Enthalpy at 298.15 K (Hartree): -327.851872
Free energy at 298.15 K (Hartree): -327.895942
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1786.894000891
Atomization energy at 298.15 K (kcal/mol): -1798.1013116311
Atomization enthalpy at 298.15 K (kcal/mol): -1808.770847158
Atomization free energy at 298.15 K (kcal/mol): -1661.411026161