Molecule SMILES: CC1(CN1)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.31891, 1.50993, 1.24875
Dipole moment mu (Debye): 3.6672
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1075.2421
Zero-point vibrational energy (Hartree): 0.134811
Internal energy at 0 K (Hartree): -417.968812
Internal energy at 298.15 K (Hartree): -417.960061
Enthalpy at 298.15 K (Hartree): -417.959117
Free energy at 298.15 K (Hartree): -418.002326
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1665.2174957551
Atomization energy at 298.15 K (kcal/mol): -1674.8353261981
Atomization enthalpy at 298.15 K (kcal/mol): -1684.318242206
Atomization free energy at 298.15 K (kcal/mol): -1549.747682138