Molecule SMILES: COC12CCC(C1)OC2
Rotational constants A, B, C (GHz): 3.07436, 1.40865, 1.28269
Dipole moment mu (Debye): 1.4351
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1089.958
Zero-point vibrational energy (Hartree): 0.184417
Internal energy at 0 K (Hartree): -424.226749
Internal energy at 298.15 K (Hartree): -424.21869
Enthalpy at 298.15 K (Hartree): -424.217746
Free energy at 298.15 K (Hartree): -424.259182
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1987.2651546991
Atomization energy at 298.15 K (kcal/mol): -2000.872059855
Atomization enthalpy at 298.15 K (kcal/mol): -2012.726959883
Atomization free energy at 298.15 K (kcal/mol): -1844.7352704751