Molecule SMILES: CC1OCCC(O)CO1
Rotational constants A, B, C (GHz): 2.8432, 1.24371, 0.98074
Dipole moment mu (Debye): 0.8814
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1259.5096
Zero-point vibrational energy (Hartree): 0.182557
Internal energy at 0 K (Hartree): -461.366142
Internal energy at 298.15 K (Hartree): -461.35708
Enthalpy at 298.15 K (Hartree): -461.356136
Free energy at 298.15 K (Hartree): -461.399533
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1938.0596639731
Atomization energy at 298.15 K (kcal/mol): -1951.036550093
Atomization enthalpy at 298.15 K (kcal/mol): -1962.891450121
Atomization free energy at 298.15 K (kcal/mol): -1795.8749096991