Molecule SMILES: CC1(CN1)C#CC1CC1
Rotational constants A, B, C (GHz): 4.16603, 0.70468, 0.65824
Dipole moment mu (Debye): 1.3784
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1783.5355
Zero-point vibrational energy (Hartree): 0.170218
Internal energy at 0 K (Hartree): -365.947211
Internal energy at 298.15 K (Hartree): -365.937661
Enthalpy at 298.15 K (Hartree): -365.936717
Free energy at 298.15 K (Hartree): -365.983607
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1936.600078039
Atomization energy at 298.15 K (kcal/mol): -1948.383442041
Atomization enthalpy at 298.15 K (kcal/mol): -1959.645346064
Atomization free energy at 298.15 K (kcal/mol): -1803.446433293