Molecule SMILES: CCC#CC1(CCC1)C
Rotational constants A, B, C (GHz): 3.77579, 0.71306, 0.67147
Dipole moment mu (Debye): 0.0837
Isotropic polarizability alpha (Bohr^3): 96.47
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1833.379
Zero-point vibrational energy (Hartree): 0.20444
Internal energy at 0 K (Hartree): -351.131742
Internal energy at 298.15 K (Hartree): -351.121223
Enthalpy at 298.15 K (Hartree): -351.120278
Free energy at 298.15 K (Hartree): -351.169536
Heat capacity at 298.15 K (cal/mol K): 38.303
Atomization energy at 0 K (kcal/mol): -2200.656492748
Atomization energy at 298.15 K (kcal/mol): -2214.4980862701
Atomization enthalpy at 298.15 K (kcal/mol): -2227.538350799
Atomization free energy at 298.15 K (kcal/mol): -2048.6317698451