Molecule SMILES: O=CCC1C2CCOC12
Rotational constants A, B, C (GHz): 2.69443, 1.46021, 1.26032
Dipole moment mu (Debye): 3.5152
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1068.0382
Zero-point vibrational energy (Hartree): 0.159732
Internal energy at 0 K (Hartree): -423.017452
Internal energy at 298.15 K (Hartree): -423.00922
Enthalpy at 298.15 K (Hartree): -423.008275
Free energy at 298.15 K (Hartree): -423.050787
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1856.2720234401
Atomization energy at 298.15 K (kcal/mol): -1867.9932640511
Atomization enthalpy at 298.15 K (kcal/mol): -1878.66154456
Atomization free energy at 298.15 K (kcal/mol): -1727.6791141061