Molecule SMILES: c1c2c(c(o1)N)OCO2
Rotational constants A, B, C (GHz): 3.41619, 1.58514, 1.09636
Dipole moment mu (Debye): 1.5056
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1017.3961
Zero-point vibrational energy (Hartree): 0.102533
Internal energy at 0 K (Hartree): -473.808058
Internal energy at 298.15 K (Hartree): -473.800711
Enthalpy at 298.15 K (Hartree): -473.799767
Free energy at 298.15 K (Hartree): -473.839963
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1440.2806196151
Atomization energy at 298.15 K (kcal/mol): -1448.113186953
Atomization enthalpy at 298.15 K (kcal/mol): -1455.817114946
Atomization free energy at 298.15 K (kcal/mol): -1343.65364625