Molecule SMILES: CC1(CC=CC12CC2)C
Rotational constants A, B, C (GHz): 2.06781, 1.79433, 1.34724
Dipole moment mu (Debye): 0.1252
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1110.0126
Zero-point vibrational energy (Hartree): 0.205837
Internal energy at 0 K (Hartree): -351.162568
Internal energy at 298.15 K (Hartree): -351.1537
Enthalpy at 298.15 K (Hartree): -351.152756
Free energy at 298.15 K (Hartree): -351.195236
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -2220.0000851821
Atomization energy at 298.15 K (kcal/mol): -2234.8776960631
Atomization enthalpy at 298.15 K (kcal/mol): -2247.918588101
Atomization free energy at 298.15 K (kcal/mol): -2064.7587511451