Molecule SMILES: CCC1C2OCC12C
Rotational constants A, B, C (GHz): 3.34849, 1.54342, 1.27969
Dipole moment mu (Debye): 1.7518
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1058.6504
Zero-point vibrational energy (Hartree): 0.176179
Internal energy at 0 K (Hartree): -348.968185
Internal energy at 298.15 K (Hartree): -348.959653
Enthalpy at 298.15 K (Hartree): -348.958709
Free energy at 298.15 K (Hartree): -349.001222
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1865.537821334
Atomization energy at 298.15 K (kcal/mol): -1877.9593619891
Atomization enthalpy at 298.15 K (kcal/mol): -1889.221893521
Atomization free energy at 298.15 K (kcal/mol): -1732.770094623