Molecule SMILES: OCCC1OC1C1CC1
Rotational constants A, B, C (GHz): 3.83442, 0.70504, 0.651
Dipole moment mu (Debye): 0.8067
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1773.9395
Zero-point vibrational energy (Hartree): 0.18122
Internal energy at 0 K (Hartree): -424.184725
Internal energy at 298.15 K (Hartree): -424.174927
Enthalpy at 298.15 K (Hartree): -424.173982
Free energy at 298.15 K (Hartree): -424.220608
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -1960.8947164831
Atomization energy at 298.15 K (kcal/mol): -1973.410383488
Atomization enthalpy at 298.15 K (kcal/mol): -1985.264656007
Atomization free energy at 298.15 K (kcal/mol): -1820.529738309