Molecule SMILES: CC1(O)C(O)CC1O
Rotational constants A, B, C (GHz): 2.61202, 1.88498, 1.51568
Dipole moment mu (Debye): 2.0833
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 918.437
Zero-point vibrational energy (Hartree): 0.150992
Internal energy at 0 K (Hartree): -422.058971
Internal energy at 298.15 K (Hartree): -422.049831
Enthalpy at 298.15 K (Hartree): -422.048887
Free energy at 298.15 K (Hartree): -422.091847
Heat capacity at 298.15 K (cal/mol K): 34.188
Atomization energy at 0 K (kcal/mol): -1649.497767796
Atomization energy at 298.15 K (kcal/mol): -1659.759422473
Atomization enthalpy at 298.15 K (kcal/mol): -1669.835961995
Atomization free energy at 298.15 K (kcal/mol): -1529.487926564