Molecule SMILES: OCCC1CCC(O)C1
Rotational constants A, B, C (GHz): 3.64793, 0.74798, 0.70923
Dipole moment mu (Debye): 2.564
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1677.9223
Zero-point vibrational energy (Hartree): 0.206159
Internal energy at 0 K (Hartree): -425.434977
Internal energy at 298.15 K (Hartree): -425.425045
Enthalpy at 298.15 K (Hartree): -425.424101
Free energy at 298.15 K (Hartree): -425.4709
Heat capacity at 298.15 K (cal/mol K): 36.914
Atomization energy at 0 K (kcal/mol): -2117.5874788371
Atomization energy at 298.15 K (kcal/mol): -2131.7961651241
Atomization enthalpy at 298.15 K (kcal/mol): -2144.837057162
Atomization free energy at 298.15 K (kcal/mol): -1963.876639251