Molecule SMILES: c1c2c(c([nH]1)N)nco2
Rotational constants A, B, C (GHz): 3.48724, 1.64128, 1.12244
Dipole moment mu (Debye): 1.7358
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 994.6766
Zero-point vibrational energy (Hartree): 0.104502
Internal energy at 0 K (Hartree): -432.894071
Internal energy at 298.15 K (Hartree): -432.886935
Enthalpy at 298.15 K (Hartree): -432.885991
Free energy at 298.15 K (Hartree): -432.926535
Heat capacity at 298.15 K (cal/mol K): 26.87
Atomization energy at 0 K (kcal/mol): -1470.055294156
Atomization energy at 298.15 K (kcal/mol): -1478.020265893
Atomization enthalpy at 298.15 K (kcal/mol): -1485.724193886
Atomization free energy at 298.15 K (kcal/mol): -1373.674931828