Molecule SMILES: OCC1(O)CCOC1
Rotational constants A, B, C (GHz): 3.49754, 1.58651, 1.43348
Dipole moment mu (Debye): 2.3877
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 940.0381
Zero-point vibrational energy (Hartree): 0.154033
Internal energy at 0 K (Hartree): -422.072856
Internal energy at 298.15 K (Hartree): -422.064681
Enthalpy at 298.15 K (Hartree): -422.063737
Free energy at 298.15 K (Hartree): -422.105651
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1658.2107302611
Atomization energy at 298.15 K (kcal/mol): -1669.077931123
Atomization enthalpy at 298.15 K (kcal/mol): -1679.154470645
Atomization free energy at 298.15 K (kcal/mol): -1538.1500608