Molecule SMILES: CC12CC3CCC13CO2
Rotational constants A, B, C (GHz): 2.53497, 1.65876, 1.50859
Dipole moment mu (Debye): 1.7133
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1023.1824
Zero-point vibrational energy (Hartree): 0.182786
Internal energy at 0 K (Hartree): -387.048953
Internal energy at 298.15 K (Hartree): -387.040863
Enthalpy at 298.15 K (Hartree): -387.039919
Free energy at 298.15 K (Hartree): -387.081217
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -2012.372417298
Atomization energy at 298.15 K (kcal/mol): -2025.9604971841
Atomization enthalpy at 298.15 K (kcal/mol): -2037.815397212
Atomization free energy at 298.15 K (kcal/mol): -1869.9925077251