Molecule SMILES: C#CC1=C2CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.67657, 1.48988, 1.22277
Dipole moment mu (Debye): 1.2245
Isotropic polarizability alpha (Bohr^3): 91.07
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1477
Electronic spatial extent r2 (Bohr^2): 1023.6374
Zero-point vibrational energy (Hartree): 0.135845
Internal energy at 0 K (Hartree): -347.426999
Internal energy at 298.15 K (Hartree): -347.419823
Enthalpy at 298.15 K (Hartree): -347.418879
Free energy at 298.15 K (Hartree): -347.458303
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1759.4517773031
Atomization energy at 298.15 K (kcal/mol): -1770.0598169481
Atomization enthalpy at 298.15 K (kcal/mol): -1779.542732956
Atomization free energy at 298.15 K (kcal/mol): -1643.4674063061