Molecule SMILES: CC1CC(C)(C#N)N1C
Rotational constants A, B, C (GHz): 2.31601, 1.24982, 1.14642
Dipole moment mu (Debye): 4.5034
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1240.0859
Zero-point vibrational energy (Hartree): 0.180837
Internal energy at 0 K (Hartree): -383.272587
Internal energy at 298.15 K (Hartree): -383.262617
Enthalpy at 298.15 K (Hartree): -383.261673
Free energy at 298.15 K (Hartree): -383.30693
Heat capacity at 298.15 K (cal/mol K): 37.022
Atomization energy at 0 K (kcal/mol): -1991.829655165
Atomization energy at 298.15 K (kcal/mol): -2004.2373906221
Atomization enthalpy at 298.15 K (kcal/mol): -2016.09229065
Atomization free energy at 298.15 K (kcal/mol): -1850.3941466371