Molecule SMILES: CC1CN2CC1C2C#N
Rotational constants A, B, C (GHz): 3.30593, 1.26083, 1.12163
Dipole moment mu (Debye): 4.8578
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1145.5794
Zero-point vibrational energy (Hartree): 0.161678
Internal energy at 0 K (Hartree): -382.049473
Internal energy at 298.15 K (Hartree): -382.041726
Enthalpy at 298.15 K (Hartree): -382.040781
Free energy at 298.15 K (Hartree): -382.081534
Heat capacity at 298.15 K (cal/mol K): 30.52
Atomization energy at 0 K (kcal/mol): -1852.166232053
Atomization energy at 298.15 K (kcal/mol): -1864.191814529
Atomization enthalpy at 298.15 K (kcal/mol): -1874.860095038
Atomization free energy at 298.15 K (kcal/mol): -1722.669709759