Molecule SMILES: C#CC1=CCC2CC12
Rotational constants A, B, C (GHz): 4.67068, 1.60143, 1.29749
Dipole moment mu (Debye): 0.8148
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 940.5943
Zero-point vibrational energy (Hartree): 0.131115
Internal energy at 0 K (Hartree): -309.439158
Internal energy at 298.15 K (Hartree): -309.432253
Enthalpy at 298.15 K (Hartree): -309.431308
Free energy at 298.15 K (Hartree): -309.469972
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1670.9297101821
Atomization energy at 298.15 K (kcal/mol): -1680.8186245131
Atomization enthalpy at 298.15 K (kcal/mol): -1689.708544516
Atomization free energy at 298.15 K (kcal/mol): -1563.76497818