Molecule SMILES: c1c2n(cn1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.19329, 1.35208, 1.0801
Dipole moment mu (Debye): 2.7119
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1006.4737
Zero-point vibrational energy (Hartree): 0.092258
Internal energy at 0 K (Hartree): -452.803931
Internal energy at 298.15 K (Hartree): -452.797638
Enthalpy at 298.15 K (Hartree): -452.796694
Free energy at 298.15 K (Hartree): -452.834854
Heat capacity at 298.15 K (cal/mol K): 23.961
Atomization energy at 0 K (kcal/mol): -1425.762571391
Atomization energy at 298.15 K (kcal/mol): -1433.367980471
Atomization enthalpy at 298.15 K (kcal/mol): -1440.478912459
Atomization free energy at 298.15 K (kcal/mol): -1335.152781827