Molecule SMILES: c1coc(n1)OCCO
Rotational constants A, B, C (GHz): 5.53866, 0.82968, 0.75527
Dipole moment mu (Debye): 1.3488
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1460.5359
Zero-point vibrational energy (Hartree): 0.124846
Internal energy at 0 K (Hartree): -475.04073
Internal energy at 298.15 K (Hartree): -475.032459
Enthalpy at 298.15 K (Hartree): -475.031514
Free energy at 298.15 K (Hartree): -475.074934
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1585.941773749
Atomization energy at 298.15 K (kcal/mol): -1594.971628259
Atomization enthalpy at 298.15 K (kcal/mol): -1603.860920753
Atomization free energy at 298.15 K (kcal/mol): -1477.386481803