Molecule SMILES: OCC1CC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.23916, 1.0527, 0.84413
Dipole moment mu (Debye): 3.3747
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1351.8213
Zero-point vibrational energy (Hartree): 0.159247
Internal energy at 0 K (Hartree): -423.054838
Internal energy at 298.15 K (Hartree): -423.046018
Enthalpy at 298.15 K (Hartree): -423.045074
Free energy at 298.15 K (Hartree): -423.088787
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1879.7320749141
Atomization energy at 298.15 K (kcal/mol): -1891.084340233
Atomization enthalpy at 298.15 K (kcal/mol): -1901.753248251
Atomization free energy at 298.15 K (kcal/mol): -1751.5244561061