Molecule SMILES: OC1C2CC3CC1OC23
Rotational constants A, B, C (GHz): 2.49705, 2.04507, 1.75047
Dipole moment mu (Debye): 0.8847
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 884.5091
Zero-point vibrational energy (Hartree): 0.163166
Internal energy at 0 K (Hartree): -423.027385
Internal energy at 298.15 K (Hartree): -423.020797
Enthalpy at 298.15 K (Hartree): -423.019853
Free energy at 298.15 K (Hartree): -423.057925
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1862.5050703371
Atomization energy at 298.15 K (kcal/mol): -1875.2579357441
Atomization enthalpy at 298.15 K (kcal/mol): -1885.926843762
Atomization free energy at 298.15 K (kcal/mol): -1732.158273348