Molecule SMILES: OC1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.43692, 2.21248, 1.61016
Dipole moment mu (Debye): 0.8927
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 803.0185
Zero-point vibrational energy (Hartree): 0.132176
Internal energy at 0 K (Hartree): -383.720298
Internal energy at 298.15 K (Hartree): -383.713599
Enthalpy at 298.15 K (Hartree): -383.712655
Free energy at 298.15 K (Hartree): -383.751352
Heat capacity at 298.15 K (cal/mol K): 25.819
Atomization energy at 0 K (kcal/mol): -1573.9958849161
Atomization energy at 298.15 K (kcal/mol): -1584.0128110831
Atomization enthalpy at 298.15 K (kcal/mol): -1592.903358595
Atomization free energy at 298.15 K (kcal/mol): -1466.4697077301