Molecule SMILES: CCCC#CC1CC1C
Rotational constants A, B, C (GHz): 4.78511, 0.54124, 0.50928
Dipole moment mu (Debye): 0.0718
Isotropic polarizability alpha (Bohr^3): 98.38
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 2280.8137
Zero-point vibrational energy (Hartree): 0.204178
Internal energy at 0 K (Hartree): -351.13136
Internal energy at 298.15 K (Hartree): -351.120504
Enthalpy at 298.15 K (Hartree): -351.11956
Free energy at 298.15 K (Hartree): -351.169157
Heat capacity at 298.15 K (cal/mol K): 38.797
Atomization energy at 0 K (kcal/mol): -2200.41678431
Atomization energy at 298.15 K (kcal/mol): -2214.0469072991
Atomization enthalpy at 298.15 K (kcal/mol): -2227.087799337
Atomization free energy at 298.15 K (kcal/mol): -2048.393943934