Molecule SMILES: C1C2CC3CCOC3C12
Rotational constants A, B, C (GHz): 2.80029, 1.68532, 1.42974
Dipole moment mu (Debye): 1.5321
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1007.8062
Zero-point vibrational energy (Hartree): 0.186807
Internal energy at 0 K (Hartree): -387.095121
Internal energy at 298.15 K (Hartree): -387.087878
Enthalpy at 298.15 K (Hartree): -387.086934
Free energy at 298.15 K (Hartree): -387.126805
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -2041.3432528101
Atomization energy at 298.15 K (kcal/mol): -2055.4628328191
Atomization enthalpy at 298.15 K (kcal/mol): -2067.317732847
Atomization free energy at 298.15 K (kcal/mol): -1898.5993880171