Molecule SMILES: CCC1CC1(C)C#CC
Rotational constants A, B, C (GHz): 3.15965, 0.74254, 0.6785
Dipole moment mu (Debye): 0.1731
Isotropic polarizability alpha (Bohr^3): 97.6
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1823.6104
Zero-point vibrational energy (Hartree): 0.202883
Internal energy at 0 K (Hartree): -351.132965
Internal energy at 298.15 K (Hartree): -351.121609
Enthalpy at 298.15 K (Hartree): -351.120665
Free energy at 298.15 K (Hartree): -351.171308
Heat capacity at 298.15 K (cal/mol K): 40.149
Atomization energy at 0 K (kcal/mol): -2201.4239362551
Atomization energy at 298.15 K (kcal/mol): -2214.7403047441
Atomization enthalpy at 298.15 K (kcal/mol): -2227.781196782
Atomization free energy at 298.15 K (kcal/mol): -2049.7437157931