Molecule SMILES: OCC(O)C1CC1
Rotational constants A, B, C (GHz): 5.42747, 1.56668, 1.31654
Dipole moment mu (Debye): 2.5836
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 918.6232
Zero-point vibrational energy (Hartree): 0.147887
Internal energy at 0 K (Hartree): -346.832402
Internal energy at 298.15 K (Hartree): -346.824584
Enthalpy at 298.15 K (Hartree): -346.82364
Free energy at 298.15 K (Hartree): -346.864458
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1547.847584886
Atomization energy at 298.15 K (kcal/mol): -1558.0502537171
Atomization enthalpy at 298.15 K (kcal/mol): -1567.534424743
Atomization free energy at 298.15 K (kcal/mol): -1436.7063283511