Molecule SMILES: OCC1OC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.55741, 1.22733, 0.98291
Dipole moment mu (Debye): 3.0658
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1211.6888
Zero-point vibrational energy (Hartree): 0.134646
Internal energy at 0 K (Hartree): -458.912091
Internal energy at 298.15 K (Hartree): -458.903645
Enthalpy at 298.15 K (Hartree): -458.9027
Free energy at 298.15 K (Hartree): -458.945922
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1653.8238148421
Atomization energy at 298.15 K (kcal/mol): -1663.63303553
Atomization enthalpy at 298.15 K (kcal/mol): -1673.115324029
Atomization free energy at 298.15 K (kcal/mol): -1538.657088072