Molecule SMILES: Cc1cc2n(c1)CCO2
Rotational constants A, B, C (GHz): 4.73269, 1.21128, 0.98585
Dipole moment mu (Debye): 2.7127
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1201.7288
Zero-point vibrational energy (Hartree): 0.149756
Internal energy at 0 K (Hartree): -401.983269
Internal energy at 298.15 K (Hartree): -401.975379
Enthalpy at 298.15 K (Hartree): -401.974435
Free energy at 298.15 K (Hartree): -402.015735
Heat capacity at 298.15 K (cal/mol K): 29.868
Atomization energy at 0 K (kcal/mol): -1822.893564712
Atomization energy at 298.15 K (kcal/mol): -1833.940860657
Atomization enthalpy at 298.15 K (kcal/mol): -1844.0167726701
Atomization free energy at 298.15 K (kcal/mol): -1700.388747696