Molecule SMILES: CC(=O)C1OCCC1O
Rotational constants A, B, C (GHz): 2.20019, 1.62799, 1.12318
Dipole moment mu (Debye): 2.2058
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1133.5913
Zero-point vibrational energy (Hartree): 0.158524
Internal energy at 0 K (Hartree): -460.184096
Internal energy at 298.15 K (Hartree): -460.175009
Enthalpy at 298.15 K (Hartree): -460.174065
Free energy at 298.15 K (Hartree): -460.218898
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1824.1667804731
Atomization energy at 298.15 K (kcal/mol): -1835.35087338
Atomization enthalpy at 298.15 K (kcal/mol): -1846.019781398
Atomization free energy at 298.15 K (kcal/mol): -1696.23840317