Molecule SMILES: CC(CCC#N)N1CC1
Rotational constants A, B, C (GHz): 3.33127, 0.77891, 0.69558
Dipole moment mu (Debye): 5.2015
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1653.6722
Zero-point vibrational energy (Hartree): 0.181681
Internal energy at 0 K (Hartree): -383.258596
Internal energy at 298.15 K (Hartree): -383.248656
Enthalpy at 298.15 K (Hartree): -383.247712
Free energy at 298.15 K (Hartree): -383.294521
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -1983.050176746
Atomization energy at 298.15 K (kcal/mol): -1995.476737473
Atomization enthalpy at 298.15 K (kcal/mol): -2007.331637501
Atomization free energy at 298.15 K (kcal/mol): -1842.607387456