Molecule SMILES: O=C1C2CC2C2OCC12
Rotational constants A, B, C (GHz): 2.50506, 1.97172, 1.35379
Dipole moment mu (Debye): 1.9537
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 950.6792
Zero-point vibrational energy (Hartree): 0.137834
Internal energy at 0 K (Hartree): -421.818343
Internal energy at 298.15 K (Hartree): -421.81142
Enthalpy at 298.15 K (Hartree): -421.810476
Free energy at 298.15 K (Hartree): -421.849886
Heat capacity at 298.15 K (cal/mol K): 27.345
Atomization energy at 0 K (kcal/mol): -1731.6719538731
Atomization energy at 298.15 K (kcal/mol): -1742.437498277
Atomization enthalpy at 298.15 K (kcal/mol): -1751.920414285
Atomization free energy at 298.15 K (kcal/mol): -1615.3255101831