Molecule SMILES: CCN1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.92127, 1.55755, 1.32068
Dipole moment mu (Debye): 3.1813
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1021.7575
Zero-point vibrational energy (Hartree): 0.152778
Internal energy at 0 K (Hartree): -343.97409
Internal energy at 298.15 K (Hartree): -343.96524
Enthalpy at 298.15 K (Hartree): -343.964295
Free energy at 298.15 K (Hartree): -344.007501
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1708.710772054
Atomization energy at 298.15 K (kcal/mol): -1719.15503185
Atomization enthalpy at 298.15 K (kcal/mol): -1729.230943863
Atomization free energy at 298.15 K (kcal/mol): -1589.188505315