Molecule SMILES: CC(O)C1OC1C
Rotational constants A, B, C (GHz): 4.26655, 1.83783, 1.52025
Dipole moment mu (Debye): 1.0408
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 862.2825
Zero-point vibrational energy (Hartree): 0.145911
Internal energy at 0 K (Hartree): -346.836177
Internal energy at 298.15 K (Hartree): -346.827815
Enthalpy at 298.15 K (Hartree): -346.826871
Free energy at 298.15 K (Hartree): -346.86897
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1550.2164313611
Atomization energy at 298.15 K (kcal/mol): -1560.077735296
Atomization enthalpy at 298.15 K (kcal/mol): -1569.561906322
Atomization free energy at 298.15 K (kcal/mol): -1439.537648959