Molecule SMILES: OCC1=CC2CC1CO2
Rotational constants A, B, C (GHz): 3.49004, 1.20207, 1.14674
Dipole moment mu (Debye): 2.8564
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1144.0883
Zero-point vibrational energy (Hartree): 0.160963
Internal energy at 0 K (Hartree): -423.016281
Internal energy at 298.15 K (Hartree): -423.00849
Enthalpy at 298.15 K (Hartree): -423.007546
Free energy at 298.15 K (Hartree): -423.048768
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1855.5372104011
Atomization energy at 298.15 K (kcal/mol): -1867.5351824811
Atomization enthalpy at 298.15 K (kcal/mol): -1878.204090499
Atomization free energy at 298.15 K (kcal/mol): -1726.4121734351