Molecule SMILES: OCC(O)C1COC1=O
Rotational constants A, B, C (GHz): 3.1358, 1.06597, 0.95047
Dipole moment mu (Debye): 2.7669
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1249.5248
Zero-point vibrational energy (Hartree): 0.135374
Internal energy at 0 K (Hartree): -496.113373
Internal energy at 298.15 K (Hartree): -496.104512
Enthalpy at 298.15 K (Hartree): -496.103567
Free energy at 298.15 K (Hartree): -496.147641
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1643.4542286171
Atomization energy at 298.15 K (kcal/mol): -1653.002405561
Atomization enthalpy at 298.15 K (kcal/mol): -1662.48469406
Atomization free energy at 298.15 K (kcal/mol): -1528.3056996081