Molecule SMILES: CC(C)(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.48276, 1.99358, 1.64074
Dipole moment mu (Debye): 2.687
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 911.472
Zero-point vibrational energy (Hartree): 0.15233
Internal energy at 0 K (Hartree): -343.973739
Internal energy at 298.15 K (Hartree): -343.965034
Enthalpy at 298.15 K (Hartree): -343.96409
Free energy at 298.15 K (Hartree): -344.006384
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1708.490516395
Atomization energy at 298.15 K (kcal/mol): -1719.025764996
Atomization enthalpy at 298.15 K (kcal/mol): -1729.102304518
Atomization free energy at 298.15 K (kcal/mol): -1588.4875777621