Molecule SMILES: CC#CC12CCC1CC2
Rotational constants A, B, C (GHz): 3.25325, 0.97259, 0.87014
Dipole moment mu (Debye): 0.1901
Isotropic polarizability alpha (Bohr^3): 93.08
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1458.7581
Zero-point vibrational energy (Hartree): 0.182099
Internal energy at 0 K (Hartree): -349.912438
Internal energy at 298.15 K (Hartree): -349.902916
Enthalpy at 298.15 K (Hartree): -349.901972
Free energy at 298.15 K (Hartree): -349.950084
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -2063.3838789261
Atomization energy at 298.15 K (kcal/mol): -2076.0739934331
Atomization enthalpy at 298.15 K (kcal/mol): -2087.928893461
Atomization free energy at 298.15 K (kcal/mol): -1924.6372464631