Molecule SMILES: O=CC1OCCC1=O
Rotational constants A, B, C (GHz): 2.90041, 2.13366, 1.48355
Dipole moment mu (Debye): 1.9881
Isotropic polarizability alpha (Bohr^3): 58.47
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 838.575
Zero-point vibrational energy (Hartree): 0.106074
Internal energy at 0 K (Hartree): -419.699857
Internal energy at 298.15 K (Hartree): -419.692608
Enthalpy at 298.15 K (Hartree): -419.691664
Free energy at 298.15 K (Hartree): -419.731956
Heat capacity at 298.15 K (cal/mol K): 25.673
Atomization energy at 0 K (kcal/mol): -1424.8357405981
Atomization energy at 298.15 K (kcal/mol): -1432.729803818
Atomization enthalpy at 298.15 K (kcal/mol): -1440.43435932
Atomization free energy at 298.15 K (kcal/mol): -1331.080248417