Molecule SMILES: OCC1(O)C(O)CC1=O
Rotational constants A, B, C (GHz): 2.02721, 1.58797, 1.19129
Dipole moment mu (Debye): 2.9921
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1090.1586
Zero-point vibrational energy (Hartree): 0.13303
Internal energy at 0 K (Hartree): -496.089809
Internal energy at 298.15 K (Hartree): -496.080398
Enthalpy at 298.15 K (Hartree): -496.079454
Free energy at 298.15 K (Hartree): -496.124161
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -1628.6676065411
Atomization energy at 298.15 K (kcal/mol): -1637.870653535
Atomization enthalpy at 298.15 K (kcal/mol): -1647.353569543
Atomization free energy at 298.15 K (kcal/mol): -1513.571788288