Molecule SMILES: c1c(c(n[nH]1)OC=O)O
Rotational constants A, B, C (GHz): 3.35042, 1.16583, 0.87848
Dipole moment mu (Debye): 4.1664
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1204.3097
Zero-point vibrational energy (Hartree): 0.089405
Internal energy at 0 K (Hartree): -489.90864
Internal energy at 298.15 K (Hartree): -489.900655
Enthalpy at 298.15 K (Hartree): -489.899711
Free energy at 298.15 K (Hartree): -489.941831
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1354.792558509
Atomization energy at 298.15 K (kcal/mol): -1361.335594852
Atomization enthalpy at 298.15 K (kcal/mol): -1368.44652684
Atomization free energy at 298.15 K (kcal/mol): -1265.349935685