Molecule SMILES: CC1(CC1)N(C)CC#N
Rotational constants A, B, C (GHz): 3.04776, 0.97904, 0.93585
Dipole moment mu (Debye): 4.3122
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1371.3858
Zero-point vibrational energy (Hartree): 0.180893
Internal energy at 0 K (Hartree): -383.257457
Internal energy at 298.15 K (Hartree): -383.247478
Enthalpy at 298.15 K (Hartree): -383.246533
Free energy at 298.15 K (Hartree): -383.292262
Heat capacity at 298.15 K (cal/mol K): 36.931
Atomization energy at 0 K (kcal/mol): -1982.335443995
Atomization energy at 298.15 K (kcal/mol): -1994.737531871
Atomization enthalpy at 298.15 K (kcal/mol): -2006.59180439
Atomization free energy at 298.15 K (kcal/mol): -1841.189844625