Molecule SMILES: CCC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.61881, 1.24708, 1.01233
Dipole moment mu (Debye): 4.1349
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1244.0231
Zero-point vibrational energy (Hartree): 0.159682
Internal energy at 0 K (Hartree): -382.044502
Internal energy at 298.15 K (Hartree): -382.03562
Enthalpy at 298.15 K (Hartree): -382.034675
Free energy at 298.15 K (Hartree): -382.07834
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1849.0468848141
Atomization energy at 298.15 K (kcal/mol): -1860.3602445751
Atomization enthalpy at 298.15 K (kcal/mol): -1871.028525084
Atomization free energy at 298.15 K (kcal/mol): -1720.6654460131