Molecule SMILES: OCCC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.00127, 0.91777, 0.82221
Dipole moment mu (Debye): 2.9244
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1407.1734
Zero-point vibrational energy (Hartree): 0.159253
Internal energy at 0 K (Hartree): -423.001192
Internal energy at 298.15 K (Hartree): -422.992633
Enthalpy at 298.15 K (Hartree): -422.991689
Free energy at 298.15 K (Hartree): -423.035067
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1846.0687271001
Atomization energy at 298.15 K (kcal/mol): -1857.5847722681
Atomization enthalpy at 298.15 K (kcal/mol): -1868.253680286
Atomization free energy at 298.15 K (kcal/mol): -1717.8146726261