Molecule SMILES: CC1(O)CC1O
Rotational constants A, B, C (GHz): 5.24096, 3.07084, 2.60289
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 49.85
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 557.5787
Zero-point vibrational energy (Hartree): 0.117602
Internal energy at 0 K (Hartree): -307.546144
Internal energy at 298.15 K (Hartree): -307.539271
Enthalpy at 298.15 K (Hartree): -307.538327
Free energy at 298.15 K (Hartree): -307.575926
Heat capacity at 298.15 K (cal/mol K): 25.546
Atomization energy at 0 K (kcal/mol): -1272.4087844261
Atomization energy at 298.15 K (kcal/mol): -1280.538163521
Atomization enthalpy at 298.15 K (kcal/mol): -1288.243974041
Atomization free energy at 298.15 K (kcal/mol): -1182.338652602