Molecule SMILES: O=CCC1COC1=O
Rotational constants A, B, C (GHz): 4.30718, 1.28826, 1.03848
Dipole moment mu (Debye): 3.6406
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1054.9655
Zero-point vibrational energy (Hartree): 0.106074
Internal energy at 0 K (Hartree): -419.705991
Internal energy at 298.15 K (Hartree): -419.698347
Enthalpy at 298.15 K (Hartree): -419.697403
Free energy at 298.15 K (Hartree): -419.739191
Heat capacity at 298.15 K (cal/mol K): 26.003
Atomization energy at 0 K (kcal/mol): -1428.684880804
Atomization energy at 298.15 K (kcal/mol): -1436.331077969
Atomization enthalpy at 298.15 K (kcal/mol): -1444.035633471
Atomization free energy at 298.15 K (kcal/mol): -1335.6202760321