Molecule SMILES: OCC1=CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.63409, 0.91373, 0.82164
Dipole moment mu (Debye): 2.3408
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1404.5597
Zero-point vibrational energy (Hartree): 0.15833
Internal energy at 0 K (Hartree): -423.012255
Internal energy at 298.15 K (Hartree): -423.003452
Enthalpy at 298.15 K (Hartree): -423.002508
Free energy at 298.15 K (Hartree): -423.046306
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1853.0108591671
Atomization energy at 298.15 K (kcal/mol): -1864.3737921391
Atomization enthalpy at 298.15 K (kcal/mol): -1875.042700157
Atomization free energy at 298.15 K (kcal/mol): -1724.867246277