Molecule SMILES: CC1OC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.01928, 1.97244, 1.73274
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 828.9689
Zero-point vibrational energy (Hartree): 0.155188
Internal energy at 0 K (Hartree): -384.925028
Internal energy at 298.15 K (Hartree): -384.918291
Enthalpy at 298.15 K (Hartree): -384.917347
Free energy at 298.15 K (Hartree): -384.955538
Heat capacity at 298.15 K (cal/mol K): 27.285
Atomization energy at 0 K (kcal/mol): -1702.1231825721
Atomization energy at 298.15 K (kcal/mol): -1713.893368885
Atomization enthalpy at 298.15 K (kcal/mol): -1723.969908407
Atomization free energy at 298.15 K (kcal/mol): -1580.884678718