Molecule SMILES: OCC(O)C1CCO1
Rotational constants A, B, C (GHz): 4.93395, 1.18219, 1.14518
Dipole moment mu (Debye): 3.1287
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1093.0241
Zero-point vibrational energy (Hartree): 0.153902
Internal energy at 0 K (Hartree): -422.049902
Internal energy at 298.15 K (Hartree): -422.041663
Enthalpy at 298.15 K (Hartree): -422.040719
Free energy at 298.15 K (Hartree): -422.082963
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1643.806888675
Atomization energy at 298.15 K (kcal/mol): -1654.6339289611
Atomization enthalpy at 298.15 K (kcal/mol): -1664.7104684831
Atomization free energy at 298.15 K (kcal/mol): -1523.913136608