Molecule SMILES: CC(=O)C1(CC#N)CN1
Rotational constants A, B, C (GHz): 2.18946, 1.44315, 1.07096
Dipole moment mu (Debye): 4.5229
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1158.0164
Zero-point vibrational energy (Hartree): 0.134636
Internal energy at 0 K (Hartree): -418.018285
Internal energy at 298.15 K (Hartree): -418.009109
Enthalpy at 298.15 K (Hartree): -418.008165
Free energy at 298.15 K (Hartree): -418.052703
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1696.2622485121
Atomization energy at 298.15 K (kcal/mol): -1705.6133876301
Atomization enthalpy at 298.15 K (kcal/mol): -1715.096303638
Atomization free energy at 298.15 K (kcal/mol): -1581.359703031