Molecule SMILES: OCC1CCCCC1=O
Rotational constants A, B, C (GHz): 2.78357, 1.25442, 0.93325
Dipole moment mu (Debye): 3.7633
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1286.0154
Zero-point vibrational energy (Hartree): 0.184367
Internal energy at 0 K (Hartree): -424.268697
Internal energy at 298.15 K (Hartree): -424.260059
Enthalpy at 298.15 K (Hartree): -424.259114
Free energy at 298.15 K (Hartree): -424.302029
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -2013.587902231
Atomization energy at 298.15 K (kcal/mol): -2026.8314796761
Atomization enthalpy at 298.15 K (kcal/mol): -2038.685752195
Atomization free energy at 298.15 K (kcal/mol): -1871.622148598