Molecule SMILES: CCC1OCC(O)CO1
Rotational constants A, B, C (GHz): 3.30692, 1.09009, 0.96904
Dipole moment mu (Debye): 1.8558
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1312.9369
Zero-point vibrational energy (Hartree): 0.18269
Internal energy at 0 K (Hartree): -461.372802
Internal energy at 298.15 K (Hartree): -461.363683
Enthalpy at 298.15 K (Hartree): -461.362739
Free energy at 298.15 K (Hartree): -461.406657
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1942.2388739131
Atomization energy at 298.15 K (kcal/mol): -1955.17999202
Atomization enthalpy at 298.15 K (kcal/mol): -1967.034892048
Atomization free energy at 298.15 K (kcal/mol): -1800.3452838151