Molecule SMILES: CC1(CC(=O)C#N)CN1
Rotational constants A, B, C (GHz): 2.56336, 1.23818, 0.97437
Dipole moment mu (Debye): 4.7584
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1227.4587
Zero-point vibrational energy (Hartree): 0.134463
Internal energy at 0 K (Hartree): -418.001392
Internal energy at 298.15 K (Hartree): -417.99209
Enthalpy at 298.15 K (Hartree): -417.991146
Free energy at 298.15 K (Hartree): -418.036789
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1685.6617389751
Atomization energy at 298.15 K (kcal/mol): -1694.933811959
Atomization enthalpy at 298.15 K (kcal/mol): -1704.4167279671
Atomization free energy at 298.15 K (kcal/mol): -1571.373524805