Molecule SMILES: CC1(CN(C1)C)C#N
Rotational constants A, B, C (GHz): 3.78632, 1.42313, 1.24361
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1036.9256
Zero-point vibrational energy (Hartree): 0.153348
Internal energy at 0 K (Hartree): -343.978804
Internal energy at 298.15 K (Hartree): -343.970391
Enthalpy at 298.15 K (Hartree): -343.969447
Free energy at 298.15 K (Hartree): -344.011361
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1711.66884948
Atomization energy at 298.15 K (kcal/mol): -1722.3873307091
Atomization enthalpy at 298.15 K (kcal/mol): -1732.463870231
Atomization free energy at 298.15 K (kcal/mol): -1591.610690055