Molecule SMILES: C1C(CO1)OCCCO
Rotational constants A, B, C (GHz): 6.69693, 0.51635, 0.50172
Dipole moment mu (Debye): 3.209
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 2165.7604
Zero-point vibrational energy (Hartree): 0.180747
Internal energy at 0 K (Hartree): -461.318074
Internal energy at 298.15 K (Hartree): -461.307782
Enthalpy at 298.15 K (Hartree): -461.306838
Free energy at 298.15 K (Hartree): -461.355322
Heat capacity at 298.15 K (cal/mol K): 35.163
Atomization energy at 0 K (kcal/mol): -1907.8965613611
Atomization energy at 298.15 K (kcal/mol): -1920.101611411
Atomization enthalpy at 298.15 K (kcal/mol): -1931.9565114391
Atomization free energy at 298.15 K (kcal/mol): -1768.1321093