Molecule SMILES: OCC1C=CCC1C=O
Rotational constants A, B, C (GHz): 1.94799, 1.53789, 0.94286
Dipole moment mu (Debye): 1.5756
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1244.0746
Zero-point vibrational energy (Hartree): 0.158402
Internal energy at 0 K (Hartree): -423.036651
Internal energy at 298.15 K (Hartree): -423.027531
Enthalpy at 298.15 K (Hartree): -423.026587
Free energy at 298.15 K (Hartree): -423.071364
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1868.3195687311
Atomization energy at 298.15 K (kcal/mol): -1879.4835813501
Atomization enthalpy at 298.15 K (kcal/mol): -1890.152489368
Atomization free energy at 298.15 K (kcal/mol): -1740.5913667991