Molecule SMILES: CN(CC#N)C1CC1
Rotational constants A, B, C (GHz): 5.67969, 1.09368, 1.0028
Dipole moment mu (Debye): 4.1589
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1172.9107
Zero-point vibrational energy (Hartree): 0.153357
Internal energy at 0 K (Hartree): -343.959522
Internal energy at 298.15 K (Hartree): -343.950957
Enthalpy at 298.15 K (Hartree): -343.950013
Free energy at 298.15 K (Hartree): -343.992968
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1699.569220942
Atomization energy at 298.15 K (kcal/mol): -1710.192320803
Atomization enthalpy at 298.15 K (kcal/mol): -1720.268860325
Atomization free energy at 298.15 K (kcal/mol): -1580.068917018