Molecule SMILES: CC1CN(C)C1C#N
Rotational constants A, B, C (GHz): 2.51669, 2.04563, 1.2579
Dipole moment mu (Debye): 4.2706
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 996.7713
Zero-point vibrational energy (Hartree): 0.153448
Internal energy at 0 K (Hartree): -343.977958
Internal energy at 298.15 K (Hartree): -343.969496
Enthalpy at 298.15 K (Hartree): -343.968552
Free energy at 298.15 K (Hartree): -344.010756
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1711.137976866
Atomization energy at 298.15 K (kcal/mol): -1721.825710154
Atomization enthalpy at 298.15 K (kcal/mol): -1731.902249676
Atomization free energy at 298.15 K (kcal/mol): -1591.23104711