Molecule SMILES: CC1N2CC(C#N)C12C
Rotational constants A, B, C (GHz): 2.16664, 1.50546, 1.29559
Dipole moment mu (Debye): 2.4595
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1106.5769
Zero-point vibrational energy (Hartree): 0.159015
Internal energy at 0 K (Hartree): -382.048423
Internal energy at 298.15 K (Hartree): -382.039475
Enthalpy at 298.15 K (Hartree): -382.038531
Free energy at 298.15 K (Hartree): -382.081747
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1851.507347603
Atomization energy at 298.15 K (kcal/mol): -1862.77929177
Atomization enthalpy at 298.15 K (kcal/mol): -1873.448199788
Atomization free energy at 298.15 K (kcal/mol): -1722.8033691761