Molecule SMILES: OC12CCC1(O)COC2
Rotational constants A, B, C (GHz): 2.05102, 1.84538, 1.6043
Dipole moment mu (Debye): 1.1034
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 973.7844
Zero-point vibrational energy (Hartree): 0.159025
Internal energy at 0 K (Hartree): -460.153506
Internal energy at 298.15 K (Hartree): -460.145068
Enthalpy at 298.15 K (Hartree): -460.144124
Free energy at 298.15 K (Hartree): -460.186915
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1804.9712801631
Atomization energy at 298.15 K (kcal/mol): -1816.5626264111
Atomization enthalpy at 298.15 K (kcal/mol): -1827.231534429
Atomization free energy at 298.15 K (kcal/mol): -1676.1687828231