Molecule SMILES: OC1C2CC3CC2OC13
Rotational constants A, B, C (GHz): 3.06909, 1.85322, 1.5953
Dipole moment mu (Debye): 0.553
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 900.0385
Zero-point vibrational energy (Hartree): 0.163763
Internal energy at 0 K (Hartree): -423.013237
Internal energy at 298.15 K (Hartree): -423.006921
Enthalpy at 298.15 K (Hartree): -423.005977
Free energy at 298.15 K (Hartree): -423.043506
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1853.6270730051
Atomization energy at 298.15 K (kcal/mol): -1866.5506208601
Atomization enthalpy at 298.15 K (kcal/mol): -1877.219528878
Atomization free energy at 298.15 K (kcal/mol): -1723.1102210771