Molecule SMILES: CN1CC2C1C2(C)C#N
Rotational constants A, B, C (GHz): 3.55751, 1.09956, 1.03822
Dipole moment mu (Debye): 4.4169
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1235.0421
Zero-point vibrational energy (Hartree): 0.158693
Internal energy at 0 K (Hartree): -382.03521
Internal energy at 298.15 K (Hartree): -382.026317
Enthalpy at 298.15 K (Hartree): -382.025373
Free energy at 298.15 K (Hartree): -382.068453
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1843.216071186
Atomization energy at 298.15 K (kcal/mol): -1854.5225283481
Atomization enthalpy at 298.15 K (kcal/mol): -1865.191436366
Atomization free energy at 298.15 K (kcal/mol): -1714.46126453