Molecule SMILES: OC12CCC11COC1C2
Rotational constants A, B, C (GHz): 2.56059, 1.70164, 1.51297
Dipole moment mu (Debye): 2.4094
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 976.9756
Zero-point vibrational energy (Hartree): 0.159128
Internal energy at 0 K (Hartree): -422.971006
Internal energy at 298.15 K (Hartree): -422.963097
Enthalpy at 298.15 K (Hartree): -422.962153
Free energy at 298.15 K (Hartree): -423.003182
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1827.1267404261
Atomization energy at 298.15 K (kcal/mol): -1839.0506664441
Atomization enthalpy at 298.15 K (kcal/mol): -1849.719574462
Atomization free energy at 298.15 K (kcal/mol): -1697.806548161