Molecule SMILES: C1c2c(onn2)C(=O)O1
Rotational constants A, B, C (GHz): 3.52993, 1.67181, 1.1427
Dipole moment mu (Debye): 3.2731
Isotropic polarizability alpha (Bohr^3): 58.48
HOMO energy (Hartree): -0.3014
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 932.2217
Zero-point vibrational energy (Hartree): 0.066746
Internal energy at 0 K (Hartree): -488.672198
Internal energy at 298.15 K (Hartree): -488.665902
Enthalpy at 298.15 K (Hartree): -488.664958
Free energy at 298.15 K (Hartree): -488.703071
Heat capacity at 298.15 K (cal/mol K): 23.192
Atomization energy at 0 K (kcal/mol): -1206.7656954451
Atomization energy at 298.15 K (kcal/mol): -1212.5914890011
Atomization enthalpy at 298.15 K (kcal/mol): -1218.5164289791
Atomization free energy at 298.15 K (kcal/mol): -1129.2394685311