Molecule SMILES: CC1C2CN(CC#N)C12
Rotational constants A, B, C (GHz): 3.59358, 1.01723, 0.93245
Dipole moment mu (Debye): 4.6497
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1302.5893
Zero-point vibrational energy (Hartree): 0.159272
Internal energy at 0 K (Hartree): -382.029897
Internal energy at 298.15 K (Hartree): -382.021188
Enthalpy at 298.15 K (Hartree): -382.020244
Free energy at 298.15 K (Hartree): -382.063823
Heat capacity at 298.15 K (cal/mol K): 32.395
Atomization energy at 0 K (kcal/mol): -1839.882115869
Atomization energy at 298.15 K (kcal/mol): -1851.3040346871
Atomization enthalpy at 298.15 K (kcal/mol): -1861.972942705
Atomization free energy at 298.15 K (kcal/mol): -1711.5558978601