Molecule SMILES: OCC12CC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.6282, 1.2554, 1.03883
Dipole moment mu (Debye): 3.3345
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1173.9822
Zero-point vibrational energy (Hartree): 0.134315
Internal energy at 0 K (Hartree): -458.939911
Internal energy at 298.15 K (Hartree): -458.931127
Enthalpy at 298.15 K (Hartree): -458.930183
Free energy at 298.15 K (Hartree): -458.973577
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1671.2811152221
Atomization energy at 298.15 K (kcal/mol): -1680.8782378681
Atomization enthalpy at 298.15 K (kcal/mol): -1690.3611538761
Atomization free energy at 298.15 K (kcal/mol): -1556.010849467