Molecule SMILES: C#CC1CCC11CC1
Rotational constants A, B, C (GHz): 2.99649, 1.90724, 1.35001
Dipole moment mu (Debye): 0.659
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 955.4004
Zero-point vibrational energy (Hartree): 0.153112
Internal energy at 0 K (Hartree): -310.611034
Internal energy at 298.15 K (Hartree): -310.603193
Enthalpy at 298.15 K (Hartree): -310.602249
Free energy at 298.15 K (Hartree): -310.643084
Heat capacity at 298.15 K (cal/mol K): 30.38
Atomization energy at 0 K (kcal/mol): -1778.440827152
Atomization energy at 298.15 K (kcal/mol): -1789.519498547
Atomization enthalpy at 298.15 K (kcal/mol): -1799.596038069
Atomization free energy at 298.15 K (kcal/mol): -1658.680734502