Molecule SMILES: CC(C)N1CCC1C#N
Rotational constants A, B, C (GHz): 2.28766, 1.33565, 0.9134
Dipole moment mu (Debye): 4.3333
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1321.443
Zero-point vibrational energy (Hartree): 0.181915
Internal energy at 0 K (Hartree): -383.268495
Internal energy at 298.15 K (Hartree): -383.258861
Enthalpy at 298.15 K (Hartree): -383.257917
Free energy at 298.15 K (Hartree): -383.303057
Heat capacity at 298.15 K (cal/mol K): 35.551
Atomization energy at 0 K (kcal/mol): -1989.261888337
Atomization energy at 298.15 K (kcal/mol): -2001.8804668181
Atomization enthalpy at 298.15 K (kcal/mol): -2013.735366846
Atomization free energy at 298.15 K (kcal/mol): -1847.9638042801