Molecule SMILES: OCC1COCC11CO1
Rotational constants A, B, C (GHz): 2.39474, 1.40871, 1.04522
Dipole moment mu (Debye): 2.604
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1176.8335
Zero-point vibrational energy (Hartree): 0.158994
Internal energy at 0 K (Hartree): -460.13203
Internal energy at 298.15 K (Hartree): -460.123312
Enthalpy at 298.15 K (Hartree): -460.122367
Free energy at 298.15 K (Hartree): -460.165865
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1791.4948968791
Atomization energy at 298.15 K (kcal/mol): -1802.910540607
Atomization enthalpy at 298.15 K (kcal/mol): -1813.578821116
Atomization free energy at 298.15 K (kcal/mol): -1662.959718373