Molecule SMILES: C#CC12CCC1C1CC21
Rotational constants A, B, C (GHz): 2.80018, 1.58196, 1.27934
Dipole moment mu (Debye): 0.7327
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1051.016
Zero-point vibrational energy (Hartree): 0.159401
Internal energy at 0 K (Hartree): -348.668227
Internal energy at 298.15 K (Hartree): -348.660534
Enthalpy at 298.15 K (Hartree): -348.65959
Free energy at 298.15 K (Hartree): -348.69994
Heat capacity at 298.15 K (cal/mol K): 31.718
Atomization energy at 0 K (kcal/mol): -1910.481898441
Atomization energy at 298.15 K (kcal/mol): -1922.5426214211
Atomization enthalpy at 298.15 K (kcal/mol): -1933.211529439
Atomization free energy at 298.15 K (kcal/mol): -1781.3832168531