Molecule SMILES: CC1C=CCC11CCC1
Rotational constants A, B, C (GHz): 2.60477, 1.47364, 1.18702
Dipole moment mu (Debye): 0.0877
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1169.3278
Zero-point vibrational energy (Hartree): 0.207119
Internal energy at 0 K (Hartree): -351.161056
Internal energy at 298.15 K (Hartree): -351.152495
Enthalpy at 298.15 K (Hartree): -351.151551
Free energy at 298.15 K (Hartree): -351.193895
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -2219.051291574
Atomization energy at 298.15 K (kcal/mol): -2234.1215477181
Atomization enthalpy at 298.15 K (kcal/mol): -2247.162439756
Atomization free energy at 298.15 K (kcal/mol): -2063.9172615761