Molecule SMILES: OC1CCC2C3CC3C12
Rotational constants A, B, C (GHz): 2.43306, 1.79446, 1.36591
Dipole moment mu (Debye): 1.2348
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1029.2103
Zero-point vibrational energy (Hartree): 0.184954
Internal energy at 0 K (Hartree): -387.062381
Internal energy at 298.15 K (Hartree): -387.054598
Enthalpy at 298.15 K (Hartree): -387.053654
Free energy at 298.15 K (Hartree): -387.094569
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -2020.7986081501
Atomization energy at 298.15 K (kcal/mol): -2034.5793332991
Atomization enthalpy at 298.15 K (kcal/mol): -2046.434233327
Atomization free energy at 298.15 K (kcal/mol): -1878.3710078931