Molecule SMILES: CC1OCCC(O)C1O
Rotational constants A, B, C (GHz): 2.3559, 1.5247, 1.08182
Dipole moment mu (Debye): 2.8518
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1174.4896
Zero-point vibrational energy (Hartree): 0.182794
Internal energy at 0 K (Hartree): -461.372428
Internal energy at 298.15 K (Hartree): -461.363361
Enthalpy at 298.15 K (Hartree): -461.362416
Free energy at 298.15 K (Hartree): -461.405514
Heat capacity at 298.15 K (cal/mol K): 35.401
Atomization energy at 0 K (kcal/mol): -1942.0041855471
Atomization energy at 298.15 K (kcal/mol): -1954.9779341221
Atomization enthalpy at 298.15 K (kcal/mol): -1966.832206641
Atomization free energy at 298.15 K (kcal/mol): -1799.628041028