Molecule SMILES: CC(=O)CC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.12933, 1.07206, 0.87092
Dipole moment mu (Debye): 5.1599
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1316.39
Zero-point vibrational energy (Hartree): 0.134273
Internal energy at 0 K (Hartree): -418.012362
Internal energy at 298.15 K (Hartree): -418.003031
Enthalpy at 298.15 K (Hartree): -418.002087
Free energy at 298.15 K (Hartree): -418.047426
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1692.5455127051
Atomization energy at 298.15 K (kcal/mol): -1701.7993879281
Atomization enthalpy at 298.15 K (kcal/mol): -1711.282303936
Atomization free energy at 298.15 K (kcal/mol): -1578.0483380381