Molecule SMILES: OC1C=CC2OCC=C12
Rotational constants A, B, C (GHz): 3.02896, 1.59685, 1.13405
Dipole moment mu (Debye): 0.2873
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1050.3861
Zero-point vibrational energy (Hartree): 0.137417
Internal energy at 0 K (Hartree): -421.819409
Internal energy at 298.15 K (Hartree): -421.812085
Enthalpy at 298.15 K (Hartree): -421.811141
Free energy at 298.15 K (Hartree): -421.851143
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1732.3408784671
Atomization energy at 298.15 K (kcal/mol): -1742.854791762
Atomization enthalpy at 298.15 K (kcal/mol): -1752.33770777
Atomization free energy at 298.15 K (kcal/mol): -1616.1142889961