Molecule SMILES: CC12CCCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.49235, 1.58234, 1.16731
Dipole moment mu (Debye): 5.2035
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1103.7574
Zero-point vibrational energy (Hartree): 0.160775
Internal energy at 0 K (Hartree): -382.088211
Internal energy at 298.15 K (Hartree): -382.079867
Enthalpy at 298.15 K (Hartree): -382.078923
Free energy at 298.15 K (Hartree): -382.120783
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1876.4746756951
Atomization energy at 298.15 K (kcal/mol): -1888.1256352981
Atomization enthalpy at 298.15 K (kcal/mol): -1898.794543316
Atomization free energy at 298.15 K (kcal/mol): -1747.2988105001