Molecule SMILES: C#CC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.5908, 1.70042, 1.67045
Dipole moment mu (Debye): 0.8015
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 883.6491
Zero-point vibrational energy (Hartree): 0.155275
Internal energy at 0 K (Hartree): -310.637168
Internal energy at 298.15 K (Hartree): -310.630005
Enthalpy at 298.15 K (Hartree): -310.629061
Free energy at 298.15 K (Hartree): -310.668214
Heat capacity at 298.15 K (cal/mol K): 28.69
Atomization energy at 0 K (kcal/mol): -1794.840147358
Atomization energy at 298.15 K (kcal/mol): -1806.344269855
Atomization enthalpy at 298.15 K (kcal/mol): -1816.420809377
Atomization free energy at 298.15 K (kcal/mol): -1674.450035672