Molecule SMILES: CC1(C)CC11CCC=C1
Rotational constants A, B, C (GHz): 2.97833, 1.25557, 1.06583
Dipole moment mu (Debye): 0.1964
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1260.5394
Zero-point vibrational energy (Hartree): 0.205777
Internal energy at 0 K (Hartree): -351.165924
Internal energy at 298.15 K (Hartree): -351.156685
Enthalpy at 298.15 K (Hartree): -351.155741
Free energy at 298.15 K (Hartree): -351.199442
Heat capacity at 298.15 K (cal/mol K): 36.289
Atomization energy at 0 K (kcal/mol): -2222.1060053861
Atomization energy at 298.15 K (kcal/mol): -2236.7508104281
Atomization enthalpy at 298.15 K (kcal/mol): -2249.791702466
Atomization free energy at 298.15 K (kcal/mol): -2067.398053999