Molecule SMILES: CC(C)(CC#N)N1CC1
Rotational constants A, B, C (GHz): 3.40319, 1.00005, 0.95162
Dipole moment mu (Debye): 4.0285
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1328.3469
Zero-point vibrational energy (Hartree): 0.180623
Internal energy at 0 K (Hartree): -383.260441
Internal energy at 298.15 K (Hartree): -383.250488
Enthalpy at 298.15 K (Hartree): -383.249544
Free energy at 298.15 K (Hartree): -383.295288
Heat capacity at 298.15 K (cal/mol K): 37.057
Atomization energy at 0 K (kcal/mol): -1984.207930851
Atomization energy at 298.15 K (kcal/mol): -1996.6263339611
Atomization enthalpy at 298.15 K (kcal/mol): -2008.481233989
Atomization free energy at 298.15 K (kcal/mol): -1843.0886868591