Molecule SMILES: c1c2n(nn1)CCO2
Rotational constants A, B, C (GHz): 5.09814, 2.19183, 1.56837
Dipole moment mu (Debye): 5.189
Isotropic polarizability alpha (Bohr^3): 58.97
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 747.8579
Zero-point vibrational energy (Hartree): 0.099034
Internal energy at 0 K (Hartree): -394.764092
Internal energy at 298.15 K (Hartree): -394.758291
Enthalpy at 298.15 K (Hartree): -394.757346
Free energy at 298.15 K (Hartree): -394.794258
Heat capacity at 298.15 K (cal/mol K): 21.38
Atomization energy at 0 K (kcal/mol): -1292.340352793
Atomization energy at 298.15 K (kcal/mol): -1300.253868792
Atomization enthalpy at 298.15 K (kcal/mol): -1307.36480078
Atomization free energy at 298.15 K (kcal/mol): -1203.645093188