Molecule SMILES: C#CC1=CCC2CCC12
Rotational constants A, B, C (GHz): 3.0129, 1.39775, 1.06186
Dipole moment mu (Debye): 0.7713
Isotropic polarizability alpha (Bohr^3): 90.18
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1158.8732
Zero-point vibrational energy (Hartree): 0.160272
Internal energy at 0 K (Hartree): -348.732167
Internal energy at 298.15 K (Hartree): -348.724258
Enthalpy at 298.15 K (Hartree): -348.723314
Free energy at 298.15 K (Hartree): -348.764573
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1950.604823901
Atomization energy at 298.15 K (kcal/mol): -1962.5300049371
Atomization enthalpy at 298.15 K (kcal/mol): -1973.198912955
Atomization free energy at 298.15 K (kcal/mol): -1821.94100605