Molecule SMILES: CC1=CC2CC1C1CC21
Rotational constants A, B, C (GHz): 3.23694, 1.52978, 1.39259
Dipole moment mu (Debye): 0.3775
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1041.8518
Zero-point vibrational energy (Hartree): 0.185767
Internal energy at 0 K (Hartree): -349.949198
Internal energy at 298.15 K (Hartree): -349.942014
Enthalpy at 298.15 K (Hartree): -349.94107
Free energy at 298.15 K (Hartree): -349.980308
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -2086.4511097661
Atomization energy at 298.15 K (kcal/mol): -2100.608340315
Atomization enthalpy at 298.15 K (kcal/mol): -2112.463240343
Atomization free energy at 298.15 K (kcal/mol): -1943.603078479