Molecule SMILES: CCN1CC1(C)C#CC
Rotational constants A, B, C (GHz): 3.17767, 0.77495, 0.70555
Dipole moment mu (Debye): 0.9327
Isotropic polarizability alpha (Bohr^3): 94.61
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1754.8724
Zero-point vibrational energy (Hartree): 0.190796
Internal energy at 0 K (Hartree): -367.166064
Internal energy at 298.15 K (Hartree): -367.154899
Enthalpy at 298.15 K (Hartree): -367.153955
Free energy at 298.15 K (Hartree): -367.203808
Heat capacity at 298.15 K (cal/mol K): 39.308
Atomization energy at 0 K (kcal/mol): -2073.589685302
Atomization energy at 298.15 K (kcal/mol): -2086.1367277571
Atomization enthalpy at 298.15 K (kcal/mol): -2098.58462379
Atomization free energy at 298.15 K (kcal/mol): -1927.910960916