Molecule SMILES: CCC1(CC1)C(N)C#N
Rotational constants A, B, C (GHz): 2.32358, 1.25947, 1.03796
Dipole moment mu (Debye): 2.8381
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1268.6722
Zero-point vibrational energy (Hartree): 0.182311
Internal energy at 0 K (Hartree): -383.270244
Internal energy at 298.15 K (Hartree): -383.260218
Enthalpy at 298.15 K (Hartree): -383.259274
Free energy at 298.15 K (Hartree): -383.305315
Heat capacity at 298.15 K (cal/mol K): 37.189
Atomization energy at 0 K (kcal/mol): -1990.3594015781
Atomization energy at 298.15 K (kcal/mol): -2002.7319965311
Atomization enthalpy at 298.15 K (kcal/mol): -2014.586896559
Atomization free energy at 298.15 K (kcal/mol): -1849.3807196021