Molecule SMILES: C1OC2CC3CC2C1O3
Rotational constants A, B, C (GHz): 2.87371, 2.00974, 1.75356
Dipole moment mu (Debye): 1.8352
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 868.0521
Zero-point vibrational energy (Hartree): 0.163998
Internal energy at 0 K (Hartree): -423.048402
Internal energy at 298.15 K (Hartree): -423.042249
Enthalpy at 298.15 K (Hartree): -423.041305
Free energy at 298.15 K (Hartree): -423.078709
Heat capacity at 298.15 K (cal/mol K): 26.391
Atomization energy at 0 K (kcal/mol): -1875.6934269901
Atomization energy at 298.15 K (kcal/mol): -1888.7192588121
Atomization enthalpy at 298.15 K (kcal/mol): -1899.38816683
Atomization free energy at 298.15 K (kcal/mol): -1745.2004204041