Molecule SMILES: OCC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.29397, 1.72412, 1.19418
Dipole moment mu (Debye): 1.8732
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 977.6107
Zero-point vibrational energy (Hartree): 0.130022
Internal energy at 0 K (Hartree): -383.762969
Internal energy at 298.15 K (Hartree): -383.755179
Enthalpy at 298.15 K (Hartree): -383.754235
Free energy at 298.15 K (Hartree): -383.795604
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1600.7723214551
Atomization energy at 298.15 K (kcal/mol): -1610.104635303
Atomization enthalpy at 298.15 K (kcal/mol): -1618.995182815
Atomization free energy at 298.15 K (kcal/mol): -1494.2382359981