Molecule SMILES: CN1CCn2c1ccc2
Rotational constants A, B, C (GHz): 3.05352, 1.68227, 1.12126
Dipole moment mu (Debye): 2.5116
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.1653
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1086.4125
Zero-point vibrational energy (Hartree): 0.162445
Internal energy at 0 K (Hartree): -382.099555
Internal energy at 298.15 K (Hartree): -382.091819
Enthalpy at 298.15 K (Hartree): -382.090875
Free energy at 298.15 K (Hartree): -382.131586
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1883.593137791
Atomization energy at 298.15 K (kcal/mol): -1895.625622866
Atomization enthalpy at 298.15 K (kcal/mol): -1906.294530884
Atomization free energy at 298.15 K (kcal/mol): -1754.077790227