Molecule SMILES: OCCC1OCC1CO
Rotational constants A, B, C (GHz): 3.07204, 0.79837, 0.67845
Dipole moment mu (Debye): 0.8418
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1664.5935
Zero-point vibrational energy (Hartree): 0.181089
Internal energy at 0 K (Hartree): -461.326378
Internal energy at 298.15 K (Hartree): -461.316026
Enthalpy at 298.15 K (Hartree): -461.315082
Free energy at 298.15 K (Hartree): -461.362916
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -1913.1073960971
Atomization energy at 298.15 K (kcal/mol): -1925.2747956071
Atomization enthalpy at 298.15 K (kcal/mol): -1937.1296956351
Atomization free energy at 298.15 K (kcal/mol): -1772.897412646