Molecule SMILES: OC1CC(OC=O)C1O
Rotational constants A, B, C (GHz): 2.66505, 1.24613, 1.16242
Dipole moment mu (Debye): 4.0521
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1123.5513
Zero-point vibrational energy (Hartree): 0.134903
Internal energy at 0 K (Hartree): -496.100977
Internal energy at 298.15 K (Hartree): -496.092425
Enthalpy at 298.15 K (Hartree): -496.091481
Free energy at 298.15 K (Hartree): -496.134369
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1635.6756270531
Atomization energy at 298.15 K (kcal/mol): -1645.417704278
Atomization enthalpy at 298.15 K (kcal/mol): -1654.900620286
Atomization free energy at 298.15 K (kcal/mol): -1519.97740016