Molecule SMILES: CCC1CC1CC#CC
Rotational constants A, B, C (GHz): 5.47391, 0.55643, 0.53827
Dipole moment mu (Debye): 0.1134
Isotropic polarizability alpha (Bohr^3): 96.13
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 2170.8293
Zero-point vibrational energy (Hartree): 0.203603
Internal energy at 0 K (Hartree): -351.126934
Internal energy at 298.15 K (Hartree): -351.115765
Enthalpy at 298.15 K (Hartree): -351.114821
Free energy at 298.15 K (Hartree): -351.165778
Heat capacity at 298.15 K (cal/mol K): 39.026
Atomization energy at 0 K (kcal/mol): -2197.639429476
Atomization energy at 298.15 K (kcal/mol): -2211.0731421481
Atomization enthalpy at 298.15 K (kcal/mol): -2224.114034186
Atomization free energy at 298.15 K (kcal/mol): -2046.273591023