Molecule SMILES: CC(CC#N)N1CC1C
Rotational constants A, B, C (GHz): 1.90948, 1.51829, 0.95243
Dipole moment mu (Debye): 3.6898
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1291.8871
Zero-point vibrational energy (Hartree): 0.181173
Internal energy at 0 K (Hartree): -383.263672
Internal energy at 298.15 K (Hartree): -383.253725
Enthalpy at 298.15 K (Hartree): -383.25278
Free energy at 298.15 K (Hartree): -383.298593
Heat capacity at 298.15 K (cal/mol K): 36.577
Atomization energy at 0 K (kcal/mol): -1986.23541243
Atomization energy at 298.15 K (kcal/mol): -1998.657580594
Atomization enthalpy at 298.15 K (kcal/mol): -2010.511853113
Atomization free energy at 298.15 K (kcal/mol): -1845.162604104