Molecule SMILES: CCC1(CCC1)C#CC
Rotational constants A, B, C (GHz): 2.14872, 1.08715, 0.84276
Dipole moment mu (Debye): 0.2071
Isotropic polarizability alpha (Bohr^3): 95.31
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1525.4974
Zero-point vibrational energy (Hartree): 0.204156
Internal energy at 0 K (Hartree): -351.132001
Internal energy at 298.15 K (Hartree): -351.121315
Enthalpy at 298.15 K (Hartree): -351.120371
Free energy at 298.15 K (Hartree): -351.168944
Heat capacity at 298.15 K (cal/mol K): 38.517
Atomization energy at 0 K (kcal/mol): -2200.819017579
Atomization energy at 298.15 K (kcal/mol): -2214.5558170981
Atomization enthalpy at 298.15 K (kcal/mol): -2227.596709136
Atomization free energy at 298.15 K (kcal/mol): -2048.2602845171