Molecule SMILES: CC1C2(C)CCCC12C
Rotational constants A, B, C (GHz): 1.75152, 1.57219, 1.51171
Dipole moment mu (Debye): 0.062
Isotropic polarizability alpha (Bohr^3): 92.52
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1185.7441
Zero-point vibrational energy (Hartree): 0.228726
Internal energy at 0 K (Hartree): -352.37427
Internal energy at 298.15 K (Hartree): -352.364124
Enthalpy at 298.15 K (Hartree): -352.36318
Free energy at 298.15 K (Hartree): -352.408607
Heat capacity at 298.15 K (cal/mol K): 38.819
Atomization energy at 0 K (kcal/mol): -2352.5023755861
Atomization energy at 298.15 K (kcal/mol): -2368.3551354531
Atomization enthalpy at 298.15 K (kcal/mol): -2382.582019501
Atomization free energy at 298.15 K (kcal/mol): -2184.9373922981