Molecule SMILES: CC12C3C1C1C3CCC21
Rotational constants A, B, C (GHz): 2.83902, 1.84778, 1.55609
Dipole moment mu (Debye): 0.1424
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 970.0775
Zero-point vibrational energy (Hartree): 0.185254
Internal energy at 0 K (Hartree): -349.927007
Internal energy at 298.15 K (Hartree): -349.919853
Enthalpy at 298.15 K (Hartree): -349.918909
Free energy at 298.15 K (Hartree): -349.958117
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -2072.526057547
Atomization energy at 298.15 K (kcal/mol): -2086.7021133661
Atomization enthalpy at 298.15 K (kcal/mol): -2098.557013394
Atomization free energy at 298.15 K (kcal/mol): -1929.6780262601