Molecule SMILES: CC1=CC2CC(C2)CC1
Rotational constants A, B, C (GHz): 2.77938, 1.44836, 1.15632
Dipole moment mu (Debye): 0.336
Isotropic polarizability alpha (Bohr^3): 91.23
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1182.4446
Zero-point vibrational energy (Hartree): 0.208663
Internal energy at 0 K (Hartree): -351.161438
Internal energy at 298.15 K (Hartree): -351.153286
Enthalpy at 298.15 K (Hartree): -351.152342
Free energy at 298.15 K (Hartree): -351.193623
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -2219.291000012
Atomization energy at 298.15 K (kcal/mol): -2234.6179073371
Atomization enthalpy at 298.15 K (kcal/mol): -2247.658799375
Atomization free energy at 298.15 K (kcal/mol): -2063.7465791281