Molecule SMILES: C#CC1=CCC2CC1C2
Rotational constants A, B, C (GHz): 3.50992, 1.29791, 1.11629
Dipole moment mu (Debye): 0.935
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1138.3144
Zero-point vibrational energy (Hartree): 0.16095
Internal energy at 0 K (Hartree): -348.726794
Internal energy at 298.15 K (Hartree): -348.719259
Enthalpy at 298.15 K (Hartree): -348.718315
Free energy at 298.15 K (Hartree): -348.758477
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1947.233218044
Atomization energy at 298.15 K (kcal/mol): -1959.3930874461
Atomization enthalpy at 298.15 K (kcal/mol): -1970.061995464
Atomization free energy at 298.15 K (kcal/mol): -1818.1157111861