Molecule SMILES: OCC1(O)CCOC1=O
Rotational constants A, B, C (GHz): 2.65685, 1.53638, 1.21076
Dipole moment mu (Debye): 3.4242
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1046.0921
Zero-point vibrational energy (Hartree): 0.136685
Internal energy at 0 K (Hartree): -496.142499
Internal energy at 298.15 K (Hartree): -496.134306
Enthalpy at 298.15 K (Hartree): -496.133362
Free energy at 298.15 K (Hartree): -496.175171
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1661.7310557511
Atomization energy at 298.15 K (kcal/mol): -1671.698408707
Atomization enthalpy at 298.15 K (kcal/mol): -1681.181324715
Atomization free energy at 298.15 K (kcal/mol): -1545.5810223781