Molecule SMILES: CC1C2CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.56749, 1.50676, 1.28809
Dipole moment mu (Debye): 4.3358
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1067.9099
Zero-point vibrational energy (Hartree): 0.161784
Internal energy at 0 K (Hartree): -382.065299
Internal energy at 298.15 K (Hartree): -382.057391
Enthalpy at 298.15 K (Hartree): -382.056447
Free energy at 298.15 K (Hartree): -382.097462
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1862.097189487
Atomization energy at 298.15 K (kcal/mol): -1874.0217430141
Atomization enthalpy at 298.15 K (kcal/mol): -1884.690651032
Atomization free energy at 298.15 K (kcal/mol): -1732.6646731111