Molecule SMILES: CC1CC2C(CC12)C#N
Rotational constants A, B, C (GHz): 4.43475, 0.98943, 0.91084
Dipole moment mu (Debye): 4.4537
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1323.8199
Zero-point vibrational energy (Hartree): 0.171941
Internal energy at 0 K (Hartree): -366.007673
Internal energy at 298.15 K (Hartree): -365.999191
Enthalpy at 298.15 K (Hartree): -365.998247
Free energy at 298.15 K (Hartree): -366.041343
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1974.5405271971
Atomization energy at 298.15 K (kcal/mol): -1986.9940708111
Atomization enthalpy at 298.15 K (kcal/mol): -1998.255974834
Atomization free energy at 298.15 K (kcal/mol): -1839.6762929171