Molecule SMILES: CC12CC1C1=CC=CN21
Rotational constants A, B, C (GHz): 3.67872, 1.53995, 1.26047
Dipole moment mu (Debye): 2.0686
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1027.4764
Zero-point vibrational energy (Hartree): 0.149314
Internal energy at 0 K (Hartree): -364.789584
Internal energy at 298.15 K (Hartree): -364.7823
Enthalpy at 298.15 K (Hartree): -364.781356
Free energy at 298.15 K (Hartree): -364.820952
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1838.0303368101
Atomization energy at 298.15 K (kcal/mol): -1849.4585307181
Atomization enthalpy at 298.15 K (kcal/mol): -1859.534442731
Atomization free energy at 298.15 K (kcal/mol): -1715.0925385841