Molecule SMILES: c1c(c2c(o1)nco2)N
Rotational constants A, B, C (GHz): 3.42462, 1.70998, 1.14224
Dipole moment mu (Debye): 3.238
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 967.9475
Zero-point vibrational energy (Hartree): 0.09218
Internal energy at 0 K (Hartree): -452.75796
Internal energy at 298.15 K (Hartree): -452.751316
Enthalpy at 298.15 K (Hartree): -452.750372
Free energy at 298.15 K (Hartree): -452.788914
Heat capacity at 298.15 K (cal/mol K): 25.677
Atomization energy at 0 K (kcal/mol): -1396.9153551521
Atomization energy at 298.15 K (kcal/mol): -1404.300508573
Atomization enthalpy at 298.15 K (kcal/mol): -1411.411440561
Atomization free energy at 298.15 K (kcal/mol): -1306.325018367