Molecule SMILES: c1nc(no1)NCCO
Rotational constants A, B, C (GHz): 5.81134, 0.78472, 0.70757
Dipole moment mu (Debye): 2.6153
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1519.3238
Zero-point vibrational energy (Hartree): 0.125372
Internal energy at 0 K (Hartree): -471.194837
Internal energy at 298.15 K (Hartree): -471.186416
Enthalpy at 298.15 K (Hartree): -471.185472
Free energy at 298.15 K (Hartree): -471.229018
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1521.770193373
Atomization energy at 298.15 K (kcal/mol): -1530.705294024
Atomization enthalpy at 298.15 K (kcal/mol): -1539.595214027
Atomization free energy at 298.15 K (kcal/mol): -1412.840278554