Molecule SMILES: CC12CCCC11CC2O1
Rotational constants A, B, C (GHz): 2.40381, 1.92754, 1.54217
Dipole moment mu (Debye): 1.731
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 987.3298
Zero-point vibrational energy (Hartree): 0.183482
Internal energy at 0 K (Hartree): -387.025032
Internal energy at 298.15 K (Hartree): -387.017153
Enthalpy at 298.15 K (Hartree): -387.016209
Free energy at 298.15 K (Hartree): -387.057526
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1997.3617745091
Atomization energy at 298.15 K (kcal/mol): -2011.0822587941
Atomization enthalpy at 298.15 K (kcal/mol): -2022.937158822
Atomization free energy at 298.15 K (kcal/mol): -1855.1261920061