Molecule SMILES: CN1CC2C(N)C12C#N
Rotational constants A, B, C (GHz): 2.19797, 1.507, 1.26157
Dipole moment mu (Debye): 4.4503
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1095.9868
Zero-point vibrational energy (Hartree): 0.147771
Internal energy at 0 K (Hartree): -398.082242
Internal energy at 298.15 K (Hartree): -398.073318
Enthalpy at 298.15 K (Hartree): -398.072374
Free energy at 298.15 K (Hartree): -398.115537
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1724.12490313
Atomization energy at 298.15 K (kcal/mol): -1734.52272726
Atomization enthalpy at 298.15 K (kcal/mol): -1744.598639273
Atomization free energy at 298.15 K (kcal/mol): -1601.780100909