Molecule SMILES: OCC12CCCC1C2O
Rotational constants A, B, C (GHz): 2.48452, 1.32073, 1.17322
Dipole moment mu (Debye): 2.5447
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1174.7405
Zero-point vibrational energy (Hartree): 0.183541
Internal energy at 0 K (Hartree): -424.21822
Internal energy at 298.15 K (Hartree): -424.209234
Enthalpy at 298.15 K (Hartree): -424.20829
Free energy at 298.15 K (Hartree): -424.25165
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -1981.913130438
Atomization energy at 298.15 K (kcal/mol): -1994.9383347511
Atomization enthalpy at 298.15 K (kcal/mol): -2006.793234779
Atomization free energy at 298.15 K (kcal/mol): -1840.008872687