Molecule SMILES: Cc1cc(c2n1CC2)N
Rotational constants A, B, C (GHz): 2.20778, 1.77778, 1.00851
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.1643
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1188.8869
Zero-point vibrational energy (Hartree): 0.160626
Internal energy at 0 K (Hartree): -382.07194
Internal energy at 298.15 K (Hartree): -382.06301
Enthalpy at 298.15 K (Hartree): -382.062066
Free energy at 298.15 K (Hartree): -382.105806
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1866.264476756
Atomization energy at 298.15 K (kcal/mol): -1877.5477160851
Atomization enthalpy at 298.15 K (kcal/mol): -1888.216624103
Atomization free energy at 298.15 K (kcal/mol): -1737.900608207