Molecule SMILES: CC1CN2C(C#N)C12C
Rotational constants A, B, C (GHz): 2.18121, 1.55937, 1.30421
Dipole moment mu (Debye): 3.6419
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1095.2749
Zero-point vibrational energy (Hartree): 0.158863
Internal energy at 0 K (Hartree): -382.048239
Internal energy at 298.15 K (Hartree): -382.039316
Enthalpy at 298.15 K (Hartree): -382.038372
Free energy at 298.15 K (Hartree): -382.081406
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -1851.3918859471
Atomization energy at 298.15 K (kcal/mol): -1862.679517839
Atomization enthalpy at 298.15 K (kcal/mol): -1873.348425857
Atomization free energy at 298.15 K (kcal/mol): -1722.5893886071