Molecule SMILES: CC(NC1CC1C)C#N
Rotational constants A, B, C (GHz): 3.17143, 0.85696, 0.7508
Dipole moment mu (Debye): 4.4645
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1570.3051
Zero-point vibrational energy (Hartree): 0.181324
Internal energy at 0 K (Hartree): -383.259834
Internal energy at 298.15 K (Hartree): -383.249624
Enthalpy at 298.15 K (Hartree): -383.24868
Free energy at 298.15 K (Hartree): -383.295743
Heat capacity at 298.15 K (cal/mol K): 37.185
Atomization energy at 0 K (kcal/mol): -1983.827032888
Atomization energy at 298.15 K (kcal/mol): -1996.084166185
Atomization enthalpy at 298.15 K (kcal/mol): -2007.939066213
Atomization free energy at 298.15 K (kcal/mol): -1843.3742034541