Molecule SMILES: CC1C2CC3(OC3C)C12
Rotational constants A, B, C (GHz): 2.82309, 1.31443, 1.13702
Dipole moment mu (Debye): 1.759
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1190.2796
Zero-point vibrational energy (Hartree): 0.181328
Internal energy at 0 K (Hartree): -387.048509
Internal energy at 298.15 K (Hartree): -387.039638
Enthalpy at 298.15 K (Hartree): -387.038694
Free energy at 298.15 K (Hartree): -387.081754
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -2012.0938033021
Atomization energy at 298.15 K (kcal/mol): -2025.1917986591
Atomization enthalpy at 298.15 K (kcal/mol): -2037.046698687
Atomization free energy at 298.15 K (kcal/mol): -1870.329480058