Molecule SMILES: OCC1OC1CC=O
Rotational constants A, B, C (GHz): 6.22405, 0.86768, 0.83917
Dipole moment mu (Debye): 1.3861
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1328.3599
Zero-point vibrational energy (Hartree): 0.127849
Internal energy at 0 K (Hartree): -420.852148
Internal energy at 298.15 K (Hartree): -420.843388
Enthalpy at 298.15 K (Hartree): -420.842444
Free energy at 298.15 K (Hartree): -420.88706
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1520.0570938031
Atomization energy at 298.15 K (kcal/mol): -1528.780096412
Atomization enthalpy at 298.15 K (kcal/mol): -1537.670643924
Atomization free energy at 298.15 K (kcal/mol): -1414.695822667