Molecule SMILES: OC1CCCC1=O
Rotational constants A, B, C (GHz): 3.76965, 2.8961, 1.75351
Dipole moment mu (Debye): 2.7236
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 706.8248
Zero-point vibrational energy (Hartree): 0.125666
Internal energy at 0 K (Hartree): -345.687671
Internal energy at 298.15 K (Hartree): -345.681103
Enthalpy at 298.15 K (Hartree): -345.680159
Free energy at 298.15 K (Hartree): -345.718144
Heat capacity at 298.15 K (cal/mol K): 24.687
Atomization energy at 0 K (kcal/mol): -1457.3701997211
Atomization energy at 298.15 K (kcal/mol): -1466.580149314
Atomization enthalpy at 298.15 K (kcal/mol): -1474.87832833
Atomization free energy at 298.15 K (kcal/mol): -1358.606558211