Molecule SMILES: CC1CC2(CC#N)CC12
Rotational constants A, B, C (GHz): 4.17719, 0.91119, 0.86709
Dipole moment mu (Debye): 4.1774
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1401.7251
Zero-point vibrational energy (Hartree): 0.171033
Internal energy at 0 K (Hartree): -366.007233
Internal energy at 298.15 K (Hartree): -365.998345
Enthalpy at 298.15 K (Hartree): -365.997401
Free energy at 298.15 K (Hartree): -366.041152
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1974.264423237
Atomization energy at 298.15 K (kcal/mol): -1986.4631981971
Atomization enthalpy at 298.15 K (kcal/mol): -1997.72510222
Atomization free energy at 298.15 K (kcal/mol): -1839.5564386981