Molecule SMILES: c1nc2c(o1)NCCO2
Rotational constants A, B, C (GHz): 3.53562, 1.69408, 1.1878
Dipole moment mu (Debye): 3.3474
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 971.4861
Zero-point vibrational energy (Hartree): 0.116659
Internal energy at 0 K (Hartree): -453.961198
Internal energy at 298.15 K (Hartree): -453.954731
Enthalpy at 298.15 K (Hartree): -453.953787
Free energy at 298.15 K (Hartree): -453.992066
Heat capacity at 298.15 K (cal/mol K): 25.53
Atomization energy at 0 K (kcal/mol): -1524.1064093801
Atomization energy at 298.15 K (kcal/mol): -1533.379737382
Atomization enthalpy at 298.15 K (kcal/mol): -1541.67666138
Atomization free energy at 298.15 K (kcal/mol): -1420.0911450491