Molecule SMILES: OC1CCCC1OC=O
Rotational constants A, B, C (GHz): 2.84558, 1.16062, 0.93979
Dipole moment mu (Debye): 3.7888
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1273.1845
Zero-point vibrational energy (Hartree): 0.159427
Internal energy at 0 K (Hartree): -460.199237
Internal energy at 298.15 K (Hartree): -460.190294
Enthalpy at 298.15 K (Hartree): -460.18935
Free energy at 298.15 K (Hartree): -460.234302
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1833.6678942421
Atomization energy at 298.15 K (kcal/mol): -1844.942348445
Atomization enthalpy at 298.15 K (kcal/mol): -1855.611256463
Atomization free energy at 298.15 K (kcal/mol): -1705.904551806