Molecule SMILES: CC(C#N)N1CCC1
Rotational constants A, B, C (GHz): 3.09266, 1.65614, 1.33501
Dipole moment mu (Debye): 3.1137
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 989.1965
Zero-point vibrational energy (Hartree): 0.154183
Internal energy at 0 K (Hartree): -343.976315
Internal energy at 298.15 K (Hartree): -343.968014
Enthalpy at 298.15 K (Hartree): -343.96707
Free energy at 298.15 K (Hartree): -344.00922
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1710.106979579
Atomization energy at 298.15 K (kcal/mol): -1720.895741816
Atomization enthalpy at 298.15 K (kcal/mol): -1730.972281338
Atomization free energy at 298.15 K (kcal/mol): -1590.2671932861