Molecule SMILES: Cc1cc2n(n1)CCO2
Rotational constants A, B, C (GHz): 4.79424, 1.25323, 1.01513
Dipole moment mu (Debye): 2.3354
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1158.7594
Zero-point vibrational energy (Hartree): 0.138519
Internal energy at 0 K (Hartree): -418.029542
Internal energy at 298.15 K (Hartree): -418.021862
Enthalpy at 298.15 K (Hartree): -418.020918
Free energy at 298.15 K (Hartree): -418.062025
Heat capacity at 298.15 K (cal/mol K): 28.437
Atomization energy at 0 K (kcal/mol): -1703.326117325
Atomization energy at 298.15 K (kcal/mol): -1713.616009907
Atomization enthalpy at 298.15 K (kcal/mol): -1723.098925915
Atomization free energy at 298.15 K (kcal/mol): -1587.209341929