Molecule SMILES: CC1N2CC1(CC#N)C2
Rotational constants A, B, C (GHz): 3.35053, 1.10616, 0.98096
Dipole moment mu (Debye): 3.6936
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1252.1737
Zero-point vibrational energy (Hartree): 0.159843
Internal energy at 0 K (Hartree): -382.010264
Internal energy at 298.15 K (Hartree): -382.001758
Enthalpy at 298.15 K (Hartree): -382.000814
Free energy at 298.15 K (Hartree): -382.043903
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1827.562231672
Atomization energy at 298.15 K (kcal/mol): -1839.1115348171
Atomization enthalpy at 298.15 K (kcal/mol): -1849.780442835
Atomization free energy at 298.15 K (kcal/mol): -1699.05591858