Molecule SMILES: CN1C2C(CC12C)C#N
Rotational constants A, B, C (GHz): 2.80065, 1.23438, 1.02108
Dipole moment mu (Debye): 3.9379
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1225.5139
Zero-point vibrational energy (Hartree): 0.15859
Internal energy at 0 K (Hartree): -382.045134
Internal energy at 298.15 K (Hartree): -382.036197
Enthalpy at 298.15 K (Hartree): -382.035253
Free energy at 298.15 K (Hartree): -382.078582
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1849.4434705021
Atomization energy at 298.15 K (kcal/mol): -1860.7223172681
Atomization enthalpy at 298.15 K (kcal/mol): -1871.391225286
Atomization free energy at 298.15 K (kcal/mol): -1720.817303191