Molecule SMILES: CCC1NC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.31364, 0.94562, 0.85235
Dipole moment mu (Debye): 4.024
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1386.4211
Zero-point vibrational energy (Hartree): 0.159732
Internal energy at 0 K (Hartree): -382.0439
Internal energy at 298.15 K (Hartree): -382.035155
Enthalpy at 298.15 K (Hartree): -382.034211
Free energy at 298.15 K (Hartree): -382.077498
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1848.669124396
Atomization energy at 298.15 K (kcal/mol): -1860.06845289
Atomization enthalpy at 298.15 K (kcal/mol): -1870.737360908
Atomization free energy at 298.15 K (kcal/mol): -1720.137083435