Molecule SMILES: OCC1C(O)C1C=O
Rotational constants A, B, C (GHz): 3.44439, 1.31185, 1.14627
Dipole moment mu (Debye): 2.8269
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1053.1195
Zero-point vibrational energy (Hartree): 0.128804
Internal energy at 0 K (Hartree): -420.855468
Internal energy at 298.15 K (Hartree): -420.846881
Enthalpy at 298.15 K (Hartree): -420.845937
Free energy at 298.15 K (Hartree): -420.889283
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1522.140423683
Atomization energy at 298.15 K (kcal/mol): -1530.9719853491
Atomization enthalpy at 298.15 K (kcal/mol): -1539.862532861
Atomization free energy at 298.15 K (kcal/mol): -1416.090775174