Molecule SMILES: CCC1(C)NC1C#N
Rotational constants A, B, C (GHz): 3.13365, 1.4768, 1.19845
Dipole moment mu (Debye): 4.9192
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1063.6238
Zero-point vibrational energy (Hartree): 0.153013
Internal energy at 0 K (Hartree): -343.983568
Internal energy at 298.15 K (Hartree): -343.97475
Enthalpy at 298.15 K (Hartree): -343.973805
Free energy at 298.15 K (Hartree): -344.016897
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1714.658302356
Atomization energy at 298.15 K (kcal/mol): -1725.12264244
Atomization enthalpy at 298.15 K (kcal/mol): -1735.198554453
Atomization free energy at 298.15 K (kcal/mol): -1595.084579879