Molecule SMILES: CN1CCc2c1[nH]nn2
Rotational constants A, B, C (GHz): 3.05904, 1.67131, 1.11642
Dipole moment mu (Debye): 5.4041
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1055.0811
Zero-point vibrational energy (Hartree): 0.139007
Internal energy at 0 K (Hartree): -414.171229
Internal energy at 298.15 K (Hartree): -414.163686
Enthalpy at 298.15 K (Hartree): -414.162742
Free energy at 298.15 K (Hartree): -414.203187
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1631.360875169
Atomization energy at 298.15 K (kcal/mol): -1641.736108975
Atomization enthalpy at 298.15 K (kcal/mol): -1651.219024983
Atomization free energy at 298.15 K (kcal/mol): -1514.5544673821