Molecule SMILES: c1c(c2c(o1)OCO2)N
Rotational constants A, B, C (GHz): 3.25897, 1.63388, 1.10171
Dipole moment mu (Debye): 1.6853
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1015.0961
Zero-point vibrational energy (Hartree): 0.102295
Internal energy at 0 K (Hartree): -473.793883
Internal energy at 298.15 K (Hartree): -473.786517
Enthalpy at 298.15 K (Hartree): -473.785573
Free energy at 298.15 K (Hartree): -473.825598
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1431.38567954
Atomization energy at 298.15 K (kcal/mol): -1439.206324207
Atomization enthalpy at 298.15 K (kcal/mol): -1446.9102522
Atomization free energy at 298.15 K (kcal/mol): -1334.639479465