Molecule SMILES: OCC1C=CCCC1=O
Rotational constants A, B, C (GHz): 2.37439, 1.37049, 0.94907
Dipole moment mu (Debye): 1.6748
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1246.506
Zero-point vibrational energy (Hartree): 0.159777
Internal energy at 0 K (Hartree): -423.053783
Internal energy at 298.15 K (Hartree): -423.045044
Enthalpy at 298.15 K (Hartree): -423.0441
Free energy at 298.15 K (Hartree): -423.087759
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1879.0700529191
Atomization energy at 298.15 K (kcal/mol): -1890.4731464671
Atomization enthalpy at 298.15 K (kcal/mol): -1901.142054485
Atomization free energy at 298.15 K (kcal/mol): -1750.8793768541