Molecule SMILES: C#CC1CCCC11CC1
Rotational constants A, B, C (GHz): 2.06485, 1.6981, 1.16612
Dipole moment mu (Debye): 0.6776
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1152.4741
Zero-point vibrational energy (Hartree): 0.183024
Internal energy at 0 K (Hartree): -349.924384
Internal energy at 298.15 K (Hartree): -349.915704
Enthalpy at 298.15 K (Hartree): -349.91476
Free energy at 298.15 K (Hartree): -349.958327
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -2070.88010144
Atomization energy at 298.15 K (kcal/mol): -2084.0985785251
Atomization enthalpy at 298.15 K (kcal/mol): -2095.953478553
Atomization free energy at 298.15 K (kcal/mol): -1929.8098031501