Molecule SMILES: CCN1CC1(C)C#C
Rotational constants A, B, C (GHz): 3.8941, 1.2439, 1.12408
Dipole moment mu (Debye): 1.4916
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1153.0328
Zero-point vibrational energy (Hartree): 0.162462
Internal energy at 0 K (Hartree): -327.866157
Internal energy at 298.15 K (Hartree): -327.856879
Enthalpy at 298.15 K (Hartree): -327.855935
Free energy at 298.15 K (Hartree): -327.899748
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1789.586014501
Atomization energy at 298.15 K (kcal/mol): -1800.650880698
Atomization enthalpy at 298.15 K (kcal/mol): -1811.320416225
Atomization free energy at 298.15 K (kcal/mol): -1663.799325415