Molecule SMILES: OCC(=O)OC1CC1O
Rotational constants A, B, C (GHz): 4.12821, 0.82573, 0.72788
Dipole moment mu (Debye): 1.2606
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1513.2653
Zero-point vibrational energy (Hartree): 0.132619
Internal energy at 0 K (Hartree): -496.097024
Internal energy at 298.15 K (Hartree): -496.087157
Enthalpy at 298.15 K (Hartree): -496.086213
Free energy at 298.15 K (Hartree): -496.133529
Heat capacity at 298.15 K (cal/mol K): 33.99
Atomization energy at 0 K (kcal/mol): -1633.1950839761
Atomization energy at 298.15 K (kcal/mol): -1642.111986866
Atomization enthalpy at 298.15 K (kcal/mol): -1651.594902874
Atomization free energy at 298.15 K (kcal/mol): -1519.4502926