Molecule SMILES: C1C2C1C1OCC2CO1
Rotational constants A, B, C (GHz): 2.57174, 1.93979, 1.92483
Dipole moment mu (Debye): 2.2137
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 872.3845
Zero-point vibrational energy (Hartree): 0.163628
Internal energy at 0 K (Hartree): -423.017296
Internal energy at 298.15 K (Hartree): -423.01089
Enthalpy at 298.15 K (Hartree): -423.009945
Free energy at 298.15 K (Hartree): -423.047653
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1856.1741320361
Atomization energy at 298.15 K (kcal/mol): -1869.0412040811
Atomization enthalpy at 298.15 K (kcal/mol): -1879.7094845901
Atomization free energy at 298.15 K (kcal/mol): -1725.7125009001