Molecule SMILES: OCC1OC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.54632, 0.96934, 0.91622
Dipole moment mu (Debye): 1.7771
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1341.914
Zero-point vibrational energy (Hartree): 0.157432
Internal energy at 0 K (Hartree): -460.114598
Internal energy at 298.15 K (Hartree): -460.105344
Enthalpy at 298.15 K (Hartree): -460.1044
Free energy at 298.15 K (Hartree): -460.148961
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1780.5561599911
Atomization energy at 298.15 K (kcal/mol): -1791.635458895
Atomization enthalpy at 298.15 K (kcal/mol): -1802.304366913
Atomization free energy at 298.15 K (kcal/mol): -1652.352306237