Molecule SMILES: Cc1cc2n(c1)CCC2
Rotational constants A, B, C (GHz): 4.51381, 1.17557, 0.96008
Dipole moment mu (Debye): 1.9813
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1265.068
Zero-point vibrational energy (Hartree): 0.173945
Internal energy at 0 K (Hartree): -366.070941
Internal energy at 298.15 K (Hartree): -366.062852
Enthalpy at 298.15 K (Hartree): -366.061908
Free energy at 298.15 K (Hartree): -366.103593
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -2014.241766609
Atomization energy at 298.15 K (kcal/mol): -2026.9419212601
Atomization enthalpy at 298.15 K (kcal/mol): -2038.203825283
Atomization free energy at 298.15 K (kcal/mol): -1878.738728167