Molecule SMILES: c1conc1OCCO
Rotational constants A, B, C (GHz): 5.56945, 0.80265, 0.73415
Dipole moment mu (Debye): 2.3074
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1487.6482
Zero-point vibrational energy (Hartree): 0.124302
Internal energy at 0 K (Hartree): -475.001499
Internal energy at 298.15 K (Hartree): -474.99323
Enthalpy at 298.15 K (Hartree): -474.992286
Free energy at 298.15 K (Hartree): -475.035583
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1561.3239681701
Atomization energy at 298.15 K (kcal/mol): -1570.355077698
Atomization enthalpy at 298.15 K (kcal/mol): -1579.244997701
Atomization free energy at 298.15 K (kcal/mol): -1452.693375144