Molecule SMILES: C1C2C3C1C1CC3CC21
Rotational constants A, B, C (GHz): 3.11132, 2.09254, 1.84007
Dipole moment mu (Debye): 0.0993
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0988
HOMO-LUMO gap (Hartree): 0.3728
Electronic spatial extent r2 (Bohr^2): 865.2715
Zero-point vibrational energy (Hartree): 0.188984
Internal energy at 0 K (Hartree): -349.959308
Internal energy at 298.15 K (Hartree): -349.953714
Enthalpy at 298.15 K (Hartree): -349.95277
Free energy at 298.15 K (Hartree): -349.988757
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -2092.7952257561
Atomization energy at 298.15 K (kcal/mol): -2107.9501956151
Atomization enthalpy at 298.15 K (kcal/mol): -2119.805095643
Atomization free energy at 298.15 K (kcal/mol): -1948.9049020201