Molecule SMILES: OC1C2OCCC=CC12
Rotational constants A, B, C (GHz): 2.75911, 1.58301, 1.27373
Dipole moment mu (Debye): 2.5255
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1044.5307
Zero-point vibrational energy (Hartree): 0.160716
Internal energy at 0 K (Hartree): -423.000572
Internal energy at 298.15 K (Hartree): -422.992769
Enthalpy at 298.15 K (Hartree): -422.991824
Free energy at 298.15 K (Hartree): -423.032537
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1845.67967152
Atomization energy at 298.15 K (kcal/mol): -1857.670113492
Atomization enthalpy at 298.15 K (kcal/mol): -1868.338394001
Atomization free energy at 298.15 K (kcal/mol): -1716.227074856