Molecule SMILES: CN1C2(C)CCC12C#N
Rotational constants A, B, C (GHz): 2.15445, 1.44498, 1.33039
Dipole moment mu (Debye): 4.8894
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1118.9856
Zero-point vibrational energy (Hartree): 0.158456
Internal energy at 0 K (Hartree): -382.049155
Internal energy at 298.15 K (Hartree): -382.04012
Enthalpy at 298.15 K (Hartree): -382.039175
Free energy at 298.15 K (Hartree): -382.082489
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1851.966684191
Atomization energy at 298.15 K (kcal/mol): -1863.1840350751
Atomization enthalpy at 298.15 K (kcal/mol): -1873.852315584
Atomization free energy at 298.15 K (kcal/mol): -1723.268980854