Molecule SMILES: c1nc(on1)NCCO
Rotational constants A, B, C (GHz): 5.90696, 0.79849, 0.71754
Dipole moment mu (Debye): 4.5569
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1502.2902
Zero-point vibrational energy (Hartree): 0.125428
Internal energy at 0 K (Hartree): -471.199215
Internal energy at 298.15 K (Hartree): -471.19076
Enthalpy at 298.15 K (Hartree): -471.189815
Free energy at 298.15 K (Hartree): -471.233516
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1524.517427775
Atomization energy at 298.15 K (kcal/mol): -1533.4311931201
Atomization enthalpy at 298.15 K (kcal/mol): -1542.320485614
Atomization free energy at 298.15 K (kcal/mol): -1415.662814036