Molecule SMILES: OCC(O)C1=CC=CO1
Rotational constants A, B, C (GHz): 4.13185, 0.93258, 0.92093
Dipole moment mu (Debye): 2.7089
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1311.2738
Zero-point vibrational energy (Hartree): 0.136308
Internal energy at 0 K (Hartree): -458.980973
Internal energy at 298.15 K (Hartree): -458.972503
Enthalpy at 298.15 K (Hartree): -458.971559
Free energy at 298.15 K (Hartree): -459.01478
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1697.0478897801
Atomization energy at 298.15 K (kcal/mol): -1706.8420502521
Atomization enthalpy at 298.15 K (kcal/mol): -1716.32496626
Atomization free energy at 298.15 K (kcal/mol): -1581.866102794