Molecule SMILES: OCC1C(OC1=O)C=O
Rotational constants A, B, C (GHz): 2.91635, 1.14057, 0.91585
Dipole moment mu (Debye): 3.9792
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1231.2621
Zero-point vibrational energy (Hartree): 0.110707
Internal energy at 0 K (Hartree): -494.91779
Internal energy at 298.15 K (Hartree): -494.90911
Enthalpy at 298.15 K (Hartree): -494.908166
Free energy at 298.15 K (Hartree): -494.952214
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1521.0667557841
Atomization energy at 298.15 K (kcal/mol): -1528.951406369
Atomization enthalpy at 298.15 K (kcal/mol): -1537.2483303671
Atomization free energy at 298.15 K (kcal/mol): -1419.3870799511