Molecule SMILES: OC1CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.46112, 2.17332, 1.82791
Dipole moment mu (Debye): 1.2583
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 798.2806
Zero-point vibrational energy (Hartree): 0.155172
Internal energy at 0 K (Hartree): -347.74083
Internal energy at 298.15 K (Hartree): -347.734132
Enthalpy at 298.15 K (Hartree): -347.733188
Free energy at 298.15 K (Hartree): -347.771227
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1723.2131325531
Atomization energy at 298.15 K (kcal/mol): -1735.0084192261
Atomization enthalpy at 298.15 K (kcal/mol): -1745.084958748
Atomization free energy at 298.15 K (kcal/mol): -1602.159743854