Molecule SMILES: CC(N)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.82161, 1.8889, 1.34065
Dipole moment mu (Debye): 5.5392
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 946.9437
Zero-point vibrational energy (Hartree): 0.142793
Internal energy at 0 K (Hartree): -360.024718
Internal energy at 298.15 K (Hartree): -360.016241
Enthalpy at 298.15 K (Hartree): -360.015296
Free energy at 298.15 K (Hartree): -360.05738
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1591.876126362
Atomization energy at 298.15 K (kcal/mol): -1601.665266762
Atomization enthalpy at 298.15 K (kcal/mol): -1611.14818277
Atomization free energy at 298.15 K (kcal/mol): -1478.2612293491