Molecule SMILES: CCC1OCCCC1=O
Rotational constants A, B, C (GHz): 2.42228, 1.36814, 0.93056
Dipole moment mu (Debye): 2.6791
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1304.3053
Zero-point vibrational energy (Hartree): 0.182557
Internal energy at 0 K (Hartree): -424.259923
Internal energy at 298.15 K (Hartree): -424.250809
Enthalpy at 298.15 K (Hartree): -424.249864
Free energy at 298.15 K (Hartree): -424.29413
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -2008.0821382651
Atomization energy at 298.15 K (kcal/mol): -2021.027021426
Atomization enthalpy at 298.15 K (kcal/mol): -2032.881293945
Atomization free energy at 298.15 K (kcal/mol): -1866.665455007