Molecule SMILES: CC12CCC11CCC2O1
Rotational constants A, B, C (GHz): 2.58495, 1.94164, 1.54354
Dipole moment mu (Debye): 1.8703
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 970.3026
Zero-point vibrational energy (Hartree): 0.183415
Internal energy at 0 K (Hartree): -386.984008
Internal energy at 298.15 K (Hartree): -386.976533
Enthalpy at 298.15 K (Hartree): -386.975589
Free energy at 298.15 K (Hartree): -387.015103
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1971.6188452931
Atomization energy at 298.15 K (kcal/mol): -1985.5928432141
Atomization enthalpy at 298.15 K (kcal/mol): -1997.447743242
Atomization free energy at 298.15 K (kcal/mol): -1828.5053776991