Molecule SMILES: CC1CC(CC#N)N1C
Rotational constants A, B, C (GHz): 3.20891, 0.99735, 0.8403
Dipole moment mu (Debye): 4.1892
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1422.0163
Zero-point vibrational energy (Hartree): 0.18159
Internal energy at 0 K (Hartree): -383.274807
Internal energy at 298.15 K (Hartree): -383.264981
Enthalpy at 298.15 K (Hartree): -383.264037
Free energy at 298.15 K (Hartree): -383.30985
Heat capacity at 298.15 K (cal/mol K): 35.783
Atomization energy at 0 K (kcal/mol): -1993.2227251451
Atomization energy at 298.15 K (kcal/mol): -2005.7208218981
Atomization enthalpy at 298.15 K (kcal/mol): -2017.575721926
Atomization free energy at 298.15 K (kcal/mol): -1852.2264729171