Molecule SMILES: CC1C=CC(C)C11CC1
Rotational constants A, B, C (GHz): 1.86369, 1.80046, 1.30742
Dipole moment mu (Debye): 0.0628
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1149.458
Zero-point vibrational energy (Hartree): 0.205993
Internal energy at 0 K (Hartree): -351.160724
Internal energy at 298.15 K (Hartree): -351.151632
Enthalpy at 298.15 K (Hartree): -351.150688
Free energy at 298.15 K (Hartree): -351.194131
Heat capacity at 298.15 K (cal/mol K): 35.997
Atomization energy at 0 K (kcal/mol): -2218.8429585861
Atomization energy at 298.15 K (kcal/mol): -2233.5800074511
Atomization enthalpy at 298.15 K (kcal/mol): -2246.620899489
Atomization free energy at 298.15 K (kcal/mol): -2064.0653537001