Molecule SMILES: NC1(CC2CC2C1)C#N
Rotational constants A, B, C (GHz): 2.82069, 1.3583, 1.21747
Dipole moment mu (Debye): 2.7622
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1105.42
Zero-point vibrational energy (Hartree): 0.161431
Internal energy at 0 K (Hartree): -382.077793
Internal energy at 298.15 K (Hartree): -382.069548
Enthalpy at 298.15 K (Hartree): -382.068604
Free energy at 298.15 K (Hartree): -382.110506
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -1869.937286933
Atomization energy at 298.15 K (kcal/mol): -1881.6503699271
Atomization enthalpy at 298.15 K (kcal/mol): -1892.319277945
Atomization free energy at 298.15 K (kcal/mol): -1740.849900507