Molecule SMILES: CN1C2CCCC12C#N
Rotational constants A, B, C (GHz): 2.56639, 1.42785, 1.2125
Dipole moment mu (Debye): 5.1742
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1113.3799
Zero-point vibrational energy (Hartree): 0.160486
Internal energy at 0 K (Hartree): -382.069218
Internal energy at 298.15 K (Hartree): -382.060649
Enthalpy at 298.15 K (Hartree): -382.059705
Free energy at 298.15 K (Hartree): -382.102412
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1864.556397258
Atomization energy at 298.15 K (kcal/mol): -1876.0661673361
Atomization enthalpy at 298.15 K (kcal/mol): -1886.735075354
Atomization free energy at 298.15 K (kcal/mol): -1735.7708426611