Molecule SMILES: COC1OCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.82807, 1.34086, 1.06043
Dipole moment mu (Debye): 3.9345
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.1356
Electronic spatial extent r2 (Bohr^2): 1127.2201
Zero-point vibrational energy (Hartree): 0.110484
Internal energy at 0 K (Hartree): -494.904082
Internal energy at 298.15 K (Hartree): -494.895485
Enthalpy at 298.15 K (Hartree): -494.89454
Free energy at 298.15 K (Hartree): -494.938167
Heat capacity at 298.15 K (cal/mol K): 29.882
Atomization energy at 0 K (kcal/mol): -1512.4648624121
Atomization energy at 298.15 K (kcal/mol): -1520.4015962441
Atomization enthalpy at 298.15 K (kcal/mol): -1528.6978927331
Atomization free energy at 298.15 K (kcal/mol): -1410.5724610281