Molecule SMILES: c1cnc([nH]1)OCCO
Rotational constants A, B, C (GHz): 5.46345, 0.81759, 0.7454
Dipole moment mu (Debye): 2.7606
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1491.8299
Zero-point vibrational energy (Hartree): 0.137121
Internal energy at 0 K (Hartree): -455.170606
Internal energy at 298.15 K (Hartree): -455.161995
Enthalpy at 298.15 K (Hartree): -455.161051
Free energy at 298.15 K (Hartree): -455.205152
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1655.1691941381
Atomization energy at 298.15 K (kcal/mol): -1664.874248332
Atomization enthalpy at 298.15 K (kcal/mol): -1674.35716434
Atomization free energy at 298.15 K (kcal/mol): -1540.090946137