Molecule SMILES: CC#CC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.45607, 0.90478, 0.84044
Dipole moment mu (Debye): 0.3455
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1451.1809
Zero-point vibrational energy (Hartree): 0.158237
Internal energy at 0 K (Hartree): -348.662415
Internal energy at 298.15 K (Hartree): -348.653664
Enthalpy at 298.15 K (Hartree): -348.65272
Free energy at 298.15 K (Hartree): -348.697494
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1906.8348161331
Atomization energy at 298.15 K (kcal/mol): -1918.2316345911
Atomization enthalpy at 298.15 K (kcal/mol): -1928.900542609
Atomization free energy at 298.15 K (kcal/mol): -1779.8483298391