Molecule SMILES: CC12CC1N1CC21C#N
Rotational constants A, B, C (GHz): 2.68317, 1.70723, 1.20777
Dipole moment mu (Debye): 4.5529
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1031.5187
Zero-point vibrational energy (Hartree): 0.135504
Internal energy at 0 K (Hartree): -380.799792
Internal energy at 298.15 K (Hartree): -380.791858
Enthalpy at 298.15 K (Hartree): -380.790914
Free energy at 298.15 K (Hartree): -380.831946
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1695.8317773381
Atomization energy at 298.15 K (kcal/mol): -1705.9629101431
Atomization enthalpy at 298.15 K (kcal/mol): -1715.445826151
Atomization free energy at 298.15 K (kcal/mol): -1579.7645751531