Molecule SMILES: CCC1C(C)C1C#CC
Rotational constants A, B, C (GHz): 1.80992, 1.14098, 0.84403
Dipole moment mu (Debye): 0.2396
Isotropic polarizability alpha (Bohr^3): 95.77
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1543.2256
Zero-point vibrational energy (Hartree): 0.203375
Internal energy at 0 K (Hartree): -351.133174
Internal energy at 298.15 K (Hartree): -351.12187
Enthalpy at 298.15 K (Hartree): -351.120926
Free energy at 298.15 K (Hartree): -351.172561
Heat capacity at 298.15 K (cal/mol K): 39.633
Atomization energy at 0 K (kcal/mol): -2201.555085636
Atomization energy at 298.15 K (kcal/mol): -2214.9040845931
Atomization enthalpy at 298.15 K (kcal/mol): -2227.944976631
Atomization free energy at 298.15 K (kcal/mol): -2050.52998457