Molecule SMILES: CC1(CN1CC#C)C
Rotational constants A, B, C (GHz): 4.07586, 1.36317, 1.24988
Dipole moment mu (Debye): 0.9192
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1055.3957
Zero-point vibrational energy (Hartree): 0.162512
Internal energy at 0 K (Hartree): -327.86451
Internal energy at 298.15 K (Hartree): -327.855358
Enthalpy at 298.15 K (Hartree): -327.854414
Free energy at 298.15 K (Hartree): -327.897702
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1788.552507178
Atomization energy at 298.15 K (kcal/mol): -1799.6964395091
Atomization enthalpy at 298.15 K (kcal/mol): -1810.365975036
Atomization free energy at 298.15 K (kcal/mol): -1662.515442001