Molecule SMILES: OCCC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.11578, 0.94617, 0.76721
Dipole moment mu (Debye): 3.5146
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1472.6288
Zero-point vibrational energy (Hartree): 0.158311
Internal energy at 0 K (Hartree): -423.050202
Internal energy at 298.15 K (Hartree): -423.041001
Enthalpy at 298.15 K (Hartree): -423.040057
Free energy at 298.15 K (Hartree): -423.085331
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1876.8229431901
Atomization energy at 298.15 K (kcal/mol): -1887.9361275801
Atomization enthalpy at 298.15 K (kcal/mol): -1898.605035598
Atomization free energy at 298.15 K (kcal/mol): -1749.3557850021