Molecule SMILES: OC12CC3C(CCC1)C23
Rotational constants A, B, C (GHz): 2.50664, 1.84656, 1.38765
Dipole moment mu (Debye): 1.2404
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1013.1777
Zero-point vibrational energy (Hartree): 0.185243
Internal energy at 0 K (Hartree): -387.077123
Internal energy at 298.15 K (Hartree): -387.069643
Enthalpy at 298.15 K (Hartree): -387.068699
Free energy at 298.15 K (Hartree): -387.108377
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -2030.049345828
Atomization energy at 298.15 K (kcal/mol): -2044.0202062041
Atomization enthalpy at 298.15 K (kcal/mol): -2055.875106232
Atomization free energy at 298.15 K (kcal/mol): -1887.0356521651