Molecule SMILES: CC1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.42194, 2.35924, 1.89106
Dipole moment mu (Debye): 0.0312
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.3656
Electronic spatial extent r2 (Bohr^2): 809.607
Zero-point vibrational energy (Hartree): 0.180314
Internal energy at 0 K (Hartree): -311.839262
Internal energy at 298.15 K (Hartree): -311.832888
Enthalpy at 298.15 K (Hartree): -311.831944
Free energy at 298.15 K (Hartree): -311.869277
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1921.31333129
Atomization energy at 298.15 K (kcal/mol): -1935.0896638761
Atomization enthalpy at 298.15 K (kcal/mol): -1946.352195408
Atomization free energy at 298.15 K (kcal/mol): -1786.9052960531