Molecule SMILES: CC#CC1CCC11CC1
Rotational constants A, B, C (GHz): 2.8096, 1.01191, 0.82457
Dipole moment mu (Debye): 0.2411
Isotropic polarizability alpha (Bohr^3): 92.65
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1489.2274
Zero-point vibrational energy (Hartree): 0.181495
Internal energy at 0 K (Hartree): -349.910562
Internal energy at 298.15 K (Hartree): -349.900871
Enthalpy at 298.15 K (Hartree): -349.899927
Free energy at 298.15 K (Hartree): -349.946513
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -2062.2066720421
Atomization energy at 298.15 K (kcal/mol): -2074.7907375281
Atomization enthalpy at 298.15 K (kcal/mol): -2086.645637556
Atomization free energy at 298.15 K (kcal/mol): -1922.396411824