Molecule SMILES: OCCC1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.83393, 0.97814, 0.87637
Dipole moment mu (Debye): 2.2352
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1412.0788
Zero-point vibrational energy (Hartree): 0.18211
Internal energy at 0 K (Hartree): -424.182697
Internal energy at 298.15 K (Hartree): -424.173276
Enthalpy at 298.15 K (Hartree): -424.172332
Free energy at 298.15 K (Hartree): -424.217446
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1959.6221282311
Atomization energy at 298.15 K (kcal/mol): -1972.374366129
Atomization enthalpy at 298.15 K (kcal/mol): -1984.229266157
Atomization free energy at 298.15 K (kcal/mol): -1818.5455548511