Molecule SMILES: OCCC1OCC1C=O
Rotational constants A, B, C (GHz): 2.50383, 0.93612, 0.72889
Dipole moment mu (Debye): 2.6453
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1531.9554
Zero-point vibrational energy (Hartree): 0.157202
Internal energy at 0 K (Hartree): -460.139049
Internal energy at 298.15 K (Hartree): -460.129253
Enthalpy at 298.15 K (Hartree): -460.128309
Free energy at 298.15 K (Hartree): -460.175441
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1795.8993825501
Atomization energy at 298.15 K (kcal/mol): -1806.6385715761
Atomization enthalpy at 298.15 K (kcal/mol): -1817.3074795941
Atomization free energy at 298.15 K (kcal/mol): -1668.968744557