Molecule SMILES: c1c(ocn1)OCCO
Rotational constants A, B, C (GHz): 5.60678, 0.81807, 0.73541
Dipole moment mu (Debye): 2.0001
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1474.8799
Zero-point vibrational energy (Hartree): 0.124508
Internal energy at 0 K (Hartree): -475.031278
Internal energy at 298.15 K (Hartree): -475.022888
Enthalpy at 298.15 K (Hartree): -475.021943
Free energy at 298.15 K (Hartree): -475.066298
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1580.0105586811
Atomization energy at 298.15 K (kcal/mol): -1588.9657396201
Atomization enthalpy at 298.15 K (kcal/mol): -1597.8550321141
Atomization free energy at 298.15 K (kcal/mol): -1471.967314079