Molecule SMILES: CC12NC1C1(CC21)C#N
Rotational constants A, B, C (GHz): 3.46057, 1.21339, 1.15508
Dipole moment mu (Debye): 4.6917
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1122.6266
Zero-point vibrational energy (Hartree): 0.135942
Internal energy at 0 K (Hartree): -380.808861
Internal energy at 298.15 K (Hartree): -380.800968
Enthalpy at 298.15 K (Hartree): -380.800024
Free energy at 298.15 K (Hartree): -380.841028
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -1701.522656459
Atomization energy at 298.15 K (kcal/mol): -1711.6795171331
Atomization enthalpy at 298.15 K (kcal/mol): -1721.162433141
Atomization free energy at 298.15 K (kcal/mol): -1585.463611891