Molecule SMILES: C1CC11CC2C=CCC12
Rotational constants A, B, C (GHz): 3.13166, 1.47545, 1.24268
Dipole moment mu (Debye): 0.1036
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1091.915
Zero-point vibrational energy (Hartree): 0.184652
Internal energy at 0 K (Hartree): -349.943305
Internal energy at 298.15 K (Hartree): -349.93574
Enthalpy at 298.15 K (Hartree): -349.934796
Free energy at 298.15 K (Hartree): -349.975431
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -2082.7531992291
Atomization energy at 298.15 K (kcal/mol): -2096.6713488491
Atomization enthalpy at 298.15 K (kcal/mol): -2108.526248877
Atomization free energy at 298.15 K (kcal/mol): -1940.5427170861