Molecule SMILES: CN1C2CC2N=C1C#N
Rotational constants A, B, C (GHz): 3.14175, 1.47261, 1.09157
Dipole moment mu (Debye): 5.1964
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1081.1373
Zero-point vibrational energy (Hartree): 0.125154
Internal energy at 0 K (Hartree): -396.929984
Internal energy at 298.15 K (Hartree): -396.921839
Enthalpy at 298.15 K (Hartree): -396.920895
Free energy at 298.15 K (Hartree): -396.963739
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1628.924257722
Atomization energy at 298.15 K (kcal/mol): -1638.033805875
Atomization enthalpy at 298.15 K (kcal/mol): -1646.923725878
Atomization free energy at 298.15 K (kcal/mol): -1520.239071413