Molecule SMILES: Cc1ccc2n1CCO2
Rotational constants A, B, C (GHz): 3.08233, 1.63205, 1.09348
Dipole moment mu (Debye): 2.9668
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.1737
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1092.7187
Zero-point vibrational energy (Hartree): 0.149864
Internal energy at 0 K (Hartree): -401.984581
Internal energy at 298.15 K (Hartree): -401.976741
Enthalpy at 298.15 K (Hartree): -401.975797
Free energy at 298.15 K (Hartree): -402.016979
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1823.7168565201
Atomization energy at 298.15 K (kcal/mol): -1834.7955279151
Atomization enthalpy at 298.15 K (kcal/mol): -1844.871439928
Atomization free energy at 298.15 K (kcal/mol): -1701.1693688921