Molecule SMILES: OCCC1CC(O)C1
Rotational constants A, B, C (GHz): 6.1326, 0.81942, 0.78474
Dipole moment mu (Debye): 1.7811
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1460.651
Zero-point vibrational energy (Hartree): 0.176201
Internal energy at 0 K (Hartree): -386.121337
Internal energy at 298.15 K (Hartree): -386.112214
Enthalpy at 298.15 K (Hartree): -386.11127
Free energy at 298.15 K (Hartree): -386.155561
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1824.966226939
Atomization energy at 298.15 K (kcal/mol): -1837.016282266
Atomization enthalpy at 298.15 K (kcal/mol): -1848.278813798
Atomization free energy at 298.15 K (kcal/mol): -1692.687329739