Molecule SMILES: CN1C2CC(C#N)C12C
Rotational constants A, B, C (GHz): 2.18349, 1.48492, 1.35712
Dipole moment mu (Debye): 3.6455
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1092.0988
Zero-point vibrational energy (Hartree): 0.158678
Internal energy at 0 K (Hartree): -382.044958
Internal energy at 298.15 K (Hartree): -382.036014
Enthalpy at 298.15 K (Hartree): -382.03507
Free energy at 298.15 K (Hartree): -382.078256
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1849.333028918
Atomization energy at 298.15 K (kcal/mol): -1860.6074831211
Atomization enthalpy at 298.15 K (kcal/mol): -1871.276391139
Atomization free energy at 298.15 K (kcal/mol): -1720.6127352571