Molecule SMILES: OCC1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.58754, 1.34725, 1.30419
Dipole moment mu (Debye): 2.7648
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1116.512
Zero-point vibrational energy (Hartree): 0.184924
Internal energy at 0 K (Hartree): -424.209215
Internal energy at 298.15 K (Hartree): -424.200923
Enthalpy at 298.15 K (Hartree): -424.199979
Free energy at 298.15 K (Hartree): -424.24233
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1976.262411893
Atomization energy at 298.15 K (kcal/mol): -1989.723107452
Atomization enthalpy at 298.15 K (kcal/mol): -2001.57800748
Atomization free energy at 298.15 K (kcal/mol): -1834.160488807